4-amino-3-[(2-methyl-1H-indol-3-yl)amino]benzonitrile

C16H14N4 — CID 115127198

IUPAC4-amino-3-[(2-methyl-1H-indol-3-yl)amino]benzonitrile
SMILESCc1[nH]c2ccccc2c1Nc1cc(C#N)ccc1N
InChIInChI=1S/C16H14N4/c1-10-16(12-4-2-3-5-14(12)19-10)20-15-8-11(9-17)6-7-13(15)18/h2-8,19-20H,18H2,1H3
InChIKeyPDQMCDSFLPPXIP-UHFFFAOYSA-N
MW262.32 g/mol
LogP3.67
Rot. Bonds2

About 4-amino-3-[(2-methyl-1H-indol-3-yl)amino]benzonitrile

4-amino-3-[(2-methyl-1H-indol-3-yl)amino]benzonitrile (PubChem CID 115127198) has the molecular formula C16H14N4 and a molecular weight of 262.32 g/mol. Its IUPAC name is 4-amino-3-[(2-methyl-1H-indol-3-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-amino-3-[(2-methyl-1H-indol-3-yl)amino]benzonitrile
PubChem CID115127198
Molecular FormulaC16H14N4
Molecular Weight262.32 g/mol
Exact Mass262.12
IUPAC Name4-amino-3-[(2-methyl-1H-indol-3-yl)amino]benzonitrile
SMILESCc1[nH]c2ccccc2c1Nc1cc(C#N)ccc1N
InChIInChI=1S/C16H14N4/c1-10-16(12-4-2-3-5-14(12)19-10)20-15-8-11(9-17)6-7-13(15)18/h2-8,19-20H,18H2,1H3
InChIKeyPDQMCDSFLPPXIP-UHFFFAOYSA-N
XLogP3.67
TPSA77.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-4-N-(2-methyl-1H-indol-3-yl)benzene-1,4-diamine
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4-(2-methyl-1H-indol-3-yl)benzonitrile
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9H-carbazole-3-carbonitrile
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4-amino-3-(4-bromo-3,5-dimethylanilino)benzonitrile
CID 107571393
3-(2-amino-5-bromoanilino)-4-methylbenzonitrile
CID 65342835
4-amino-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]benzonitrile
CID 115127211
4-amino-3-methylbenzonitrile
CID 7010316
2,3-dimethyl-1H-indole-5-carbonitrile
CID 15483079
9H-carbazole-3-carbonitrile;hydrochloride
CID 153357556
4-amino-3-(propan-2-ylamino)benzonitrile
CID 104711363
4-[(2-aminonaphthalen-1-yl)amino]-3-(2-methylpropyl)benzonitrile
CID 148894337

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(2-methyl-1H-indol-3-yl)amino]benzonitrile?
The IUPAC name of 4-amino-3-[(2-methyl-1H-indol-3-yl)amino]benzonitrile (CID 115127198) is 4-amino-3-[(2-methyl-1H-indol-3-yl)amino]benzonitrile.
What is the SMILES notation for 4-amino-3-[(2-methyl-1H-indol-3-yl)amino]benzonitrile?
The canonical SMILES for 4-amino-3-[(2-methyl-1H-indol-3-yl)amino]benzonitrile is Cc1[nH]c2ccccc2c1Nc1cc(C#N)ccc1N.
What is the InChIKey of 4-amino-3-[(2-methyl-1H-indol-3-yl)amino]benzonitrile?
The InChIKey is PDQMCDSFLPPXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4/c1-10-16(12-4-2-3-5-14(12)19-10)20-15-8-11(9-17)6-7-13(15)18/h2-8,19-20H,18H2,1H3.
What are the key properties of 4-amino-3-[(2-methyl-1H-indol-3-yl)amino]benzonitrile?
4-amino-3-[(2-methyl-1H-indol-3-yl)amino]benzonitrile has a molecular weight of 262.32 g/mol, XLogP of 3.67, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(2-methyl-1H-indol-3-yl)amino]benzonitrile is sourced from PubChem (CID 115127198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).