3-(4-methoxybenzoyl)-1H-indole-6-carbonitrile

C17H12N2O2 — CID 107916754

IUPAC3-(4-methoxybenzoyl)-1H-indole-6-carbonitrile
SMILESCOc1ccc(C(=O)c2c[nH]c3cc(C#N)ccc23)cc1
InChIInChI=1S/C17H12N2O2/c1-21-13-5-3-12(4-6-13)17(20)15-10-19-16-8-11(9-18)2-7-14(15)16/h2-8,10,19H,1H3
InChIKeyQVDHEAIYIBWDBQ-UHFFFAOYSA-N
MW276.30 g/mol
LogP3.28
Rot. Bonds3

About 3-(4-methoxybenzoyl)-1H-indole-6-carbonitrile

3-(4-methoxybenzoyl)-1H-indole-6-carbonitrile (PubChem CID 107916754) has the molecular formula C17H12N2O2 and a molecular weight of 276.30 g/mol. Its IUPAC name is 3-(4-methoxybenzoyl)-1H-indole-6-carbonitrile.

Molecular Properties

Compound Name3-(4-methoxybenzoyl)-1H-indole-6-carbonitrile
PubChem CID107916754
Molecular FormulaC17H12N2O2
Molecular Weight276.30 g/mol
Exact Mass276.09
IUPAC Name3-(4-methoxybenzoyl)-1H-indole-6-carbonitrile
SMILESCOc1ccc(C(=O)c2c[nH]c3cc(C#N)ccc23)cc1
InChIInChI=1S/C17H12N2O2/c1-21-13-5-3-12(4-6-13)17(20)15-10-19-16-8-11(9-18)2-7-14(15)16/h2-8,10,19H,1H3
InChIKeyQVDHEAIYIBWDBQ-UHFFFAOYSA-N
XLogP3.28
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(5-methoxy-1H-indole-3-carbonyl)benzonitrile
CID 53417893
3-(4-chlorobenzoyl)-1H-indole-6-carbonitrile
CID 107916653
3-(3,4-dimethylbenzoyl)-1H-indole-6-carbonitrile
CID 107916644
3-(3,5-diaminobenzoyl)-1H-indole-6-carbonitrile
CID 107917677
3-(3-fluoro-5-methylbenzoyl)-1H-indole-6-carbonitrile
CID 107916705
(5-methoxy-1H-indol-3-yl)-(4-methoxyphenyl)methanone
CID 43340483
3-(4-fluoro-2-methylbenzoyl)-1H-indole-6-carbonitrile
CID 107916673
3-(2-iodobenzoyl)-1H-indole-6-carbonitrile
CID 107916768
3-(2,3-dimethylbenzoyl)-1H-indole-6-carbonitrile
CID 107916755
3-(4-methylsulfanylbenzoyl)-1H-indole-5-carbonitrile
CID 107919821
6,7-dimethoxy-3-(4-methoxybenzoyl)-1H-quinolin-4-one
CID 53337333
3-(5-amino-2-methylbenzoyl)-1H-indole-6-carbonitrile
CID 107917680

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxybenzoyl)-1H-indole-6-carbonitrile?
The IUPAC name of 3-(4-methoxybenzoyl)-1H-indole-6-carbonitrile (CID 107916754) is 3-(4-methoxybenzoyl)-1H-indole-6-carbonitrile.
What is the SMILES notation for 3-(4-methoxybenzoyl)-1H-indole-6-carbonitrile?
The canonical SMILES for 3-(4-methoxybenzoyl)-1H-indole-6-carbonitrile is COc1ccc(C(=O)c2c[nH]c3cc(C#N)ccc23)cc1.
What is the InChIKey of 3-(4-methoxybenzoyl)-1H-indole-6-carbonitrile?
The InChIKey is QVDHEAIYIBWDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O2/c1-21-13-5-3-12(4-6-13)17(20)15-10-19-16-8-11(9-18)2-7-14(15)16/h2-8,10,19H,1H3.
What are the key properties of 3-(4-methoxybenzoyl)-1H-indole-6-carbonitrile?
3-(4-methoxybenzoyl)-1H-indole-6-carbonitrile has a molecular weight of 276.30 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxybenzoyl)-1H-indole-6-carbonitrile is sourced from PubChem (CID 107916754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).