Showing metabocard for Indolin-2-one (MMDBc0000822)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-12-10 22:03:47 UTC
Update Date2025-01-16 22:25:15 UTC
Metabolite IDMMDBc0000822
Metabolite Identification
Common NameIndolin-2-one
Description1,3-Dihydro-(2H)-indol-2-one, also known as 2-oxindole or 2-indolinone, belongs to the class of organic compounds known as indolines. Indolines are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fca2a108fc8>


  Mrv1652305272020352D          

 10 11  0  0  0  0            999 V2000
   -2.9015    1.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6160    2.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3305    1.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3306    0.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6161    0.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9015    0.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1170    0.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320    1.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1168    2.0289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8070    1.3614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  6  7  1  0  0  0  0
  8 10  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007fca2a108fc8>

HMDB0240739
     RDKit          3D
Oxindole
 17 18  0  0  0  0  0  0  0  0999 V2000
   -3.5482   -1.0096    0.0522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3024   -0.6753    0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7535    0.6801   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2986    0.5267   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7105    1.5032   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0380    1.1494   -0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356   -0.1901    0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3515   -1.1479    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0039   -0.7996    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2021   -1.5534    0.1514 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1139    1.0454   -1.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1350    1.3835    0.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4354    2.5578   -0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8399    1.8718   -0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3702   -0.5348    0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5454   -2.2065    0.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2687   -2.6006    0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  2  1  0
  9  4  1  0
  3 11  1  0
  3 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
 10 17  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007fca2a108fc8>


  Mrv1652305272020352D          

 10 11  0  0  0  0            999 V2000
   -2.9015    1.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6160    2.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3305    1.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3306    0.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6161    0.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9015    0.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1170    0.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320    1.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1168    2.0289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8070    1.3614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  6  7  1  0  0  0  0
  8 10  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000822

> <DATABASE_NAME>
MIME

> <SMILES>
O=C1CC2=CC=CC=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C8H7NO/c10-8-5-6-3-1-2-4-7(6)9-8/h1-4H,5H2,(H,9,10)

> <INCHI_KEY>
JYGFTBXVXVMTGB-UHFFFAOYSA-N

> <FORMULA>
C8H7NO

> <MOLECULAR_WEIGHT>
133.1473

> <EXACT_MASS>
133.052763851

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.698561232357015

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dihydro-1H-indol-2-one

> <JCHEM_LOGP>
1.0720501869999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.284746640939577

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.136061880454271

> <JCHEM_PKA_STRONGEST_BASIC>
-5.488596497373129

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
39.5849

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
oxindole

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for #<Metabolite:0x00007fca2a108fc8>

HMDB0240739
     RDKit          3D
Oxindole
 17 18  0  0  0  0  0  0  0  0999 V2000
   -3.5482   -1.0096    0.0522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3024   -0.6753    0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7535    0.6801   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2986    0.5267   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7105    1.5032   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0380    1.1494   -0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356   -0.1901    0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3515   -1.1479    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0039   -0.7996    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2021   -1.5534    0.1514 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1139    1.0454   -1.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1350    1.3835    0.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4354    2.5578   -0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8399    1.8718   -0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3702   -0.5348    0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5454   -2.2065    0.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2687   -2.6006    0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  2  1  0
  9  4  1  0
  3 11  1  0
  3 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
 10 17  1  0
M  END
Download

PDB for #<Metabolite:0x00007fca2a108fc8>

HEADER    PROTEIN                                 27-MAY-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-20         0                                  
HETATM    1  C   UNK     0      -5.416   3.312   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.750   4.082   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.084   3.311   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.084   1.772   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.750   1.002   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.416   1.772   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.952   1.296   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.046   2.541   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -3.951   3.787   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      -1.506   2.541   0.000  0.00  0.00           O+0
CONECT    1    2    6    9                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    8    6                                                       
CONECT    8    7   10    9                                                  
CONECT    9    8    1                                                       
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   22    0
END
Download

3D PDB for #<Metabolite:0x00007fca2a108fc8>

COMPND    HMDB0240739
HETATM    1  O1  UNL     1      -3.548  -1.010   0.052  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.302  -0.675   0.038  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.754   0.680  -0.097  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.299   0.527  -0.055  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.710   1.503  -0.142  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.038   1.149  -0.081  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.336  -0.190   0.067  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.352  -1.148   0.153  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.004  -0.800   0.092  1.00  0.00           C  
HETATM   10  N1  UNL     1      -1.202  -1.553   0.151  1.00  0.00           N  
HETATM   11  H1  UNL     1      -2.114   1.045  -1.101  1.00  0.00           H  
HETATM   12  H2  UNL     1      -2.135   1.384   0.675  1.00  0.00           H  
HETATM   13  H3  UNL     1       0.435   2.558  -0.260  1.00  0.00           H  
HETATM   14  H4  UNL     1       2.840   1.872  -0.145  1.00  0.00           H  
HETATM   15  H5  UNL     1       3.370  -0.535   0.122  1.00  0.00           H  
HETATM   16  H6  UNL     1       1.545  -2.206   0.269  1.00  0.00           H  
HETATM   17  H7  UNL     1      -1.269  -2.601   0.262  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   10
CONECT    3    4   11   12
CONECT    4    5    5    9
CONECT    5    6   13
CONECT    6    7    7   14
CONECT    7    8   15
CONECT    8    9    9   16
CONECT    9   10
CONECT   10   17
END
Download

SMILES for #<Metabolite:0x00007fca2a108fc8>

O=C1CC2=CC=CC=C2N1
Download

INCHI for #<Metabolite:0x00007fca2a108fc8>

InChI=1S/C8H7NO/c10-8-5-6-3-1-2-4-7(6)9-8/h1-4H,5H2,(H,9,10)
Download
Synonyms
ValueSource
1,3-Dihydroindol-2-oneChEBI
2-IndolinoneChEBI
2-OxindoleChEBI
OxindoleChEBI
1,3-Dihydro-2H-indol-2-oneHMDB
2,3-Dihydro-1H-indol-2-oneHMDB
2-IndoloneHMDB
2-oxo-2,3-DihydroindoleHMDB
2-OxoindoleHMDB
2-OxoindolineHMDB
indol-2(3H)-OneHMDB
Indoline-2-oneHMDB
OxindolHMDB
Molecular FormulaC8H7NO
Average Mass133.1473
Monoisotopic Mass133.052763851
IUPAC Name2,3-dihydro-1H-indol-2-one
Traditional Nameoxindole
CAS Registry NumberNot Available
SMILES
O=C1CC2=CC=CC=C2N1
InChI Identifier
InChI=1S/C8H7NO/c10-8-5-6-3-1-2-4-7(6)9-8/h1-4H,5H2,(H,9,10)
InChI KeyJYGFTBXVXVMTGB-UHFFFAOYSA-N