3-(3,4-dimethylanilino)-2-oxo-1H-indole-3-carbonitrile

C17H15N3O — CID 3153364

IUPAC3-(3,4-dimethylanilino)-2-oxo-1H-indole-3-carbonitrile
SMILESCc1ccc(NC2(C#N)C(=O)Nc3ccccc32)cc1C
InChIInChI=1S/C17H15N3O/c1-11-7-8-13(9-12(11)2)20-17(10-18)14-5-3-4-6-15(14)19-16(17)21/h3-9,20H,1-2H3,(H,19,21)
InChIKeySRQGGZFNROIJCS-UHFFFAOYSA-N
MW277.33 g/mol
LogP3.09
Rot. Bonds2

About 3-(3,4-dimethylanilino)-2-oxo-1H-indole-3-carbonitrile

3-(3,4-dimethylanilino)-2-oxo-1H-indole-3-carbonitrile (PubChem CID 3153364) has the molecular formula C17H15N3O and a molecular weight of 277.33 g/mol. Its IUPAC name is 3-(3,4-dimethylanilino)-2-oxo-1H-indole-3-carbonitrile.

Molecular Properties

Compound Name3-(3,4-dimethylanilino)-2-oxo-1H-indole-3-carbonitrile
PubChem CID3153364
Molecular FormulaC17H15N3O
Molecular Weight277.33 g/mol
Exact Mass277.12
IUPAC Name3-(3,4-dimethylanilino)-2-oxo-1H-indole-3-carbonitrile
SMILESCc1ccc(NC2(C#N)C(=O)Nc3ccccc32)cc1C
InChIInChI=1S/C17H15N3O/c1-11-7-8-13(9-12(11)2)20-17(10-18)14-5-3-4-6-15(14)19-16(17)21/h3-9,20H,1-2H3,(H,19,21)
InChIKeySRQGGZFNROIJCS-UHFFFAOYSA-N
XLogP3.09
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-((3,4-Dimethylphenyl)imino)-1,3-dihydro-2H-indol-2-one
CID 135406017
1H-Indole-3-acetonitrile, 2,3-dihydro-2-oxo-
CID 98365
3-(3,3-Dimethyl-2-oxoindolin-5-yl)benzonitrile
CID 9903358
(3Z)-5-methyl-3-(2-methylbenzylidene)-1,3-dihydro-2H-indol-2-one
CID 5876476
2-Oxo-3-o-tolylamino-2,3-dihydro-1H-indole-3-carbonitrile
CID 4584503
8-Dipropylamino-1,3,6,7,8,9-hexahydro-benzo[e]indol-2-one
CID 10016864
3-(1',2'-Dihydro-2'-oxospiro[cyclohexane-1,3'-[3H]indol]-5'-yl)benzonitrile
CID 9817870
5'-(3Cyanophenyl)-spiro[cyclopentane-1,3'-[3H]indol]-2'(1'H)-one
CID 9947878
5'-(3-Cyano-5-fluorophenyl)-spiro [cyclopentane-1,3'-[3H]indol]-2'(1'H)-one
CID 21986260
3-(3,3-Dimethyl-2-oxoindolin-5-yl)-5-fluorobenzonitrile
CID 22019347
5-(2,6-Dimethylphenyl)indolin-2-one
CID 122655729
3-(3-bromoanilino)-2-oxo-1H-indole-3-carbonitrile
CID 3728994

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylanilino)-2-oxo-1H-indole-3-carbonitrile?
The IUPAC name of 3-(3,4-dimethylanilino)-2-oxo-1H-indole-3-carbonitrile (CID 3153364) is 3-(3,4-dimethylanilino)-2-oxo-1H-indole-3-carbonitrile.
What is the SMILES notation for 3-(3,4-dimethylanilino)-2-oxo-1H-indole-3-carbonitrile?
The canonical SMILES for 3-(3,4-dimethylanilino)-2-oxo-1H-indole-3-carbonitrile is Cc1ccc(NC2(C#N)C(=O)Nc3ccccc32)cc1C.
What is the InChIKey of 3-(3,4-dimethylanilino)-2-oxo-1H-indole-3-carbonitrile?
The InChIKey is SRQGGZFNROIJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O/c1-11-7-8-13(9-12(11)2)20-17(10-18)14-5-3-4-6-15(14)19-16(17)21/h3-9,20H,1-2H3,(H,19,21).
What are the key properties of 3-(3,4-dimethylanilino)-2-oxo-1H-indole-3-carbonitrile?
3-(3,4-dimethylanilino)-2-oxo-1H-indole-3-carbonitrile has a molecular weight of 277.33 g/mol, XLogP of 3.09, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylanilino)-2-oxo-1H-indole-3-carbonitrile is sourced from PubChem (CID 3153364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).