3-(2-amino-5-methylbenzoyl)-1H-indole-4-carbonitrile

C17H13N3O — CID 107919633

IUPAC3-(2-amino-5-methylbenzoyl)-1H-indole-4-carbonitrile
SMILESCc1ccc(N)c(C(=O)c2c[nH]c3cccc(C#N)c23)c1
InChIInChI=1S/C17H13N3O/c1-10-5-6-14(19)12(7-10)17(21)13-9-20-15-4-2-3-11(8-18)16(13)15/h2-7,9,20H,19H2,1H3
InChIKeyJKDLBCRTMUTYGK-UHFFFAOYSA-N
MW275.31 g/mol
LogP3.16
Rot. Bonds2

About 3-(2-amino-5-methylbenzoyl)-1H-indole-4-carbonitrile

3-(2-amino-5-methylbenzoyl)-1H-indole-4-carbonitrile (PubChem CID 107919633) has the molecular formula C17H13N3O and a molecular weight of 275.31 g/mol. Its IUPAC name is 3-(2-amino-5-methylbenzoyl)-1H-indole-4-carbonitrile.

Molecular Properties

Compound Name3-(2-amino-5-methylbenzoyl)-1H-indole-4-carbonitrile
PubChem CID107919633
Molecular FormulaC17H13N3O
Molecular Weight275.31 g/mol
Exact Mass275.11
IUPAC Name3-(2-amino-5-methylbenzoyl)-1H-indole-4-carbonitrile
SMILESCc1ccc(N)c(C(=O)c2c[nH]c3cccc(C#N)c23)c1
InChIInChI=1S/C17H13N3O/c1-10-5-6-14(19)12(7-10)17(21)13-9-20-15-4-2-3-11(8-18)16(13)15/h2-7,9,20H,19H2,1H3
InChIKeyJKDLBCRTMUTYGK-UHFFFAOYSA-N
XLogP3.16
TPSA82.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-(2-amino-5-methylbenzoyl)-1H-indole-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-amino-4-methylbenzoyl)-1H-indole-4-carbonitrile
CID 107919650
3-(2-methylbenzoyl)-1H-indole-4-carbonitrile
CID 107918715
3-(2,5-dimethylfuran-3-carbonyl)-1H-indole-4-carbonitrile
CID 107918683
3-(4-bromo-2-fluorobenzoyl)-1H-indole-4-carbonitrile
CID 107918686
3-(5-chloro-2-fluorobenzoyl)-1H-indole-4-carbonitrile
CID 107918718
3-(2-bromo-3-fluorobenzoyl)-1H-indole-4-carbonitrile
CID 107918646
(2-amino-5-methylphenyl)-(4,6-dichloro-1H-indol-3-yl)methanone
CID 103428580
(2-amino-5-methylphenyl)-(6-methyl-1H-indol-3-yl)methanone
CID 65453793
(4-bromo-1H-indol-3-yl)-(2-bromo-5-methylphenyl)methanone
CID 115351639
3-(2,2-dimethylpropanoyl)-1H-indole-4-carbonitrile
CID 107918562
3-(3-chloro-2-fluorobenzoyl)-1H-indole-4-carbonitrile
CID 107918692
3-(1-methylcyclopentanecarbonyl)-1H-indole-4-carbonitrile
CID 107918637

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-5-methylbenzoyl)-1H-indole-4-carbonitrile?
The IUPAC name of 3-(2-amino-5-methylbenzoyl)-1H-indole-4-carbonitrile (CID 107919633) is 3-(2-amino-5-methylbenzoyl)-1H-indole-4-carbonitrile.
What is the SMILES notation for 3-(2-amino-5-methylbenzoyl)-1H-indole-4-carbonitrile?
The canonical SMILES for 3-(2-amino-5-methylbenzoyl)-1H-indole-4-carbonitrile is Cc1ccc(N)c(C(=O)c2c[nH]c3cccc(C#N)c23)c1.
What is the InChIKey of 3-(2-amino-5-methylbenzoyl)-1H-indole-4-carbonitrile?
The InChIKey is JKDLBCRTMUTYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O/c1-10-5-6-14(19)12(7-10)17(21)13-9-20-15-4-2-3-11(8-18)16(13)15/h2-7,9,20H,19H2,1H3.
What are the key properties of 3-(2-amino-5-methylbenzoyl)-1H-indole-4-carbonitrile?
3-(2-amino-5-methylbenzoyl)-1H-indole-4-carbonitrile has a molecular weight of 275.31 g/mol, XLogP of 3.16, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-5-methylbenzoyl)-1H-indole-4-carbonitrile is sourced from PubChem (CID 107919633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).