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

C17H12N2O — CID 107918715

IUPAC3-(2-methylbenzoyl)-1H-indole-4-carbonitrile
SMILESCc1ccccc1C(=O)c1c[nH]c2cccc(C#N)c12
InChIInChI=1S/C17H12N2O/c1-11-5-2-3-7-13(11)17(20)14-10-19-15-8-4-6-12(9-18)16(14)15/h2-8,10,19H,1H3
InChIKeyKAWVIKAGMJCXGK-UHFFFAOYSA-N
MW260.30 g/mol
LogP3.58
Rot. Bonds2

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

3-(2-methylbenzoyl)-1H-indole-4-carbonitrile (PubChem CID 107918715) has the molecular formula C17H12N2O and a molecular weight of 260.30 g/mol. Its IUPAC name is 3-(2-methylbenzoyl)-1H-indole-4-carbonitrile.

Molecular Properties

Compound Name3-(2-methylbenzoyl)-1H-indole-4-carbonitrile
PubChem CID107918715
Molecular FormulaC17H12N2O
Molecular Weight260.30 g/mol
Exact Mass260.09
IUPAC Name3-(2-methylbenzoyl)-1H-indole-4-carbonitrile
SMILESCc1ccccc1C(=O)c1c[nH]c2cccc(C#N)c12
InChIInChI=1S/C17H12N2O/c1-11-5-2-3-7-13(11)17(20)14-10-19-15-8-4-6-12(9-18)16(14)15/h2-8,10,19H,1H3
InChIKeyKAWVIKAGMJCXGK-UHFFFAOYSA-N
XLogP3.58
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,5-dimethylfuran-3-carbonyl)-1H-indole-4-carbonitrile
CID 107918683
3-(2-amino-5-methylbenzoyl)-1H-indole-4-carbonitrile
CID 107919633
3-(3-amino-4-methylbenzoyl)-1H-indole-4-carbonitrile
CID 107919650
3-(2-bromo-3-fluorobenzoyl)-1H-indole-4-carbonitrile
CID 107918646
3-(3-chloro-2-fluorobenzoyl)-1H-indole-4-carbonitrile
CID 107918692
3-(2,2-dimethylpropanoyl)-1H-indole-4-carbonitrile
CID 107918562
3-(5-chloro-2-fluorobenzoyl)-1H-indole-4-carbonitrile
CID 107918718
3-(4-bromo-2-fluorobenzoyl)-1H-indole-4-carbonitrile
CID 107918686
methane;3-methyl-1H-indole-4-carbonitrile
CID 161218603
3-(1-methylcyclopentanecarbonyl)-1H-indole-4-carbonitrile
CID 107918637
4-(4-cyano-1H-indol-3-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 107918746
3-[2-(4-bromophenyl)acetyl]-1H-indole-4-carbonitrile
CID 107918738

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylbenzoyl)-1H-indole-4-carbonitrile?
The IUPAC name of 3-(2-methylbenzoyl)-1H-indole-4-carbonitrile (CID 107918715) is 3-(2-methylbenzoyl)-1H-indole-4-carbonitrile.
What is the SMILES notation for 3-(2-methylbenzoyl)-1H-indole-4-carbonitrile?
The canonical SMILES for 3-(2-methylbenzoyl)-1H-indole-4-carbonitrile is Cc1ccccc1C(=O)c1c[nH]c2cccc(C#N)c12.
What is the InChIKey of 3-(2-methylbenzoyl)-1H-indole-4-carbonitrile?
The InChIKey is KAWVIKAGMJCXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O/c1-11-5-2-3-7-13(11)17(20)14-10-19-15-8-4-6-12(9-18)16(14)15/h2-8,10,19H,1H3.
What are the key properties of 3-(2-methylbenzoyl)-1H-indole-4-carbonitrile?
3-(2-methylbenzoyl)-1H-indole-4-carbonitrile has a molecular weight of 260.30 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylbenzoyl)-1H-indole-4-carbonitrile is sourced from PubChem (CID 107918715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).