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

C17H13N3O — CID 107919650

IUPAC3-(3-amino-4-methylbenzoyl)-1H-indole-4-carbonitrile
SMILESCc1ccc(C(=O)c2c[nH]c3cccc(C#N)c23)cc1N
InChIInChI=1S/C17H13N3O/c1-10-5-6-11(7-14(10)19)17(21)13-9-20-15-4-2-3-12(8-18)16(13)15/h2-7,9,20H,19H2,1H3
InChIKeyBNQZUZKJOXXFTK-UHFFFAOYSA-N
MW275.31 g/mol
LogP3.16
Rot. Bonds2

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

3-(3-amino-4-methylbenzoyl)-1H-indole-4-carbonitrile (PubChem CID 107919650) has the molecular formula C17H13N3O and a molecular weight of 275.31 g/mol. Its IUPAC name is 3-(3-amino-4-methylbenzoyl)-1H-indole-4-carbonitrile.

Molecular Properties

Compound Name3-(3-amino-4-methylbenzoyl)-1H-indole-4-carbonitrile
PubChem CID107919650
Molecular FormulaC17H13N3O
Molecular Weight275.31 g/mol
Exact Mass275.11
IUPAC Name3-(3-amino-4-methylbenzoyl)-1H-indole-4-carbonitrile
SMILESCc1ccc(C(=O)c2c[nH]c3cccc(C#N)c23)cc1N
InChIInChI=1S/C17H13N3O/c1-10-5-6-11(7-14(10)19)17(21)13-9-20-15-4-2-3-12(8-18)16(13)15/h2-7,9,20H,19H2,1H3
InChIKeyBNQZUZKJOXXFTK-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': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(2-amino-5-methylbenzoyl)-1H-indole-4-carbonitrile
CID 107919633
3-(2-methylbenzoyl)-1H-indole-4-carbonitrile
CID 107918715
3-(2,5-dimethylfuran-3-carbonyl)-1H-indole-4-carbonitrile
CID 107918683
3-(2,2-dimethylpropanoyl)-1H-indole-4-carbonitrile
CID 107918562
(3-bromo-4-methylphenyl)-(4-methyl-1H-indol-3-yl)methanone
CID 81472357
(3-amino-4-fluorophenyl)-(4-fluoro-1H-indol-3-yl)methanone
CID 82793459
3-(5-chloro-2-fluorobenzoyl)-1H-indole-4-carbonitrile
CID 107918718
3-(4-bromo-2-fluorobenzoyl)-1H-indole-4-carbonitrile
CID 107918686
(5-amino-2,4-dimethylphenyl)-(4-chloro-1H-indol-3-yl)methanone
CID 102707056
(4-methyl-1H-indol-3-yl)-(3-methylphenyl)methanone
CID 43341896
methane;3-methyl-1H-indole-4-carbonitrile
CID 161218603
3-(3-chloro-2-fluorobenzoyl)-1H-indole-4-carbonitrile
CID 107918692

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-4-methylbenzoyl)-1H-indole-4-carbonitrile?
The IUPAC name of 3-(3-amino-4-methylbenzoyl)-1H-indole-4-carbonitrile (CID 107919650) is 3-(3-amino-4-methylbenzoyl)-1H-indole-4-carbonitrile.
What is the SMILES notation for 3-(3-amino-4-methylbenzoyl)-1H-indole-4-carbonitrile?
The canonical SMILES for 3-(3-amino-4-methylbenzoyl)-1H-indole-4-carbonitrile is Cc1ccc(C(=O)c2c[nH]c3cccc(C#N)c23)cc1N.
What is the InChIKey of 3-(3-amino-4-methylbenzoyl)-1H-indole-4-carbonitrile?
The InChIKey is BNQZUZKJOXXFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O/c1-10-5-6-11(7-14(10)19)17(21)13-9-20-15-4-2-3-12(8-18)16(13)15/h2-7,9,20H,19H2,1H3.
What are the key properties of 3-(3-amino-4-methylbenzoyl)-1H-indole-4-carbonitrile?
3-(3-amino-4-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-(3-amino-4-methylbenzoyl)-1H-indole-4-carbonitrile is sourced from PubChem (CID 107919650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).