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

C16H9ClN2O — CID 107916653

IUPAC3-(4-chlorobenzoyl)-1H-indole-6-carbonitrile
SMILESN#Cc1ccc2c(C(=O)c3ccc(Cl)cc3)c[nH]c2c1
InChIInChI=1S/C16H9ClN2O/c17-12-4-2-11(3-5-12)16(20)14-9-19-15-7-10(8-18)1-6-13(14)15/h1-7,9,19H
InChIKeyNYMNOJBDVSFNPZ-UHFFFAOYSA-N
MW280.71 g/mol
LogP3.92
Rot. Bonds2

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

3-(4-chlorobenzoyl)-1H-indole-6-carbonitrile (PubChem CID 107916653) has the molecular formula C16H9ClN2O and a molecular weight of 280.71 g/mol. Its IUPAC name is 3-(4-chlorobenzoyl)-1H-indole-6-carbonitrile.

Molecular Properties

Compound Name3-(4-chlorobenzoyl)-1H-indole-6-carbonitrile
PubChem CID107916653
Molecular FormulaC16H9ClN2O
Molecular Weight280.71 g/mol
Exact Mass280.04
IUPAC Name3-(4-chlorobenzoyl)-1H-indole-6-carbonitrile
SMILESN#Cc1ccc2c(C(=O)c3ccc(Cl)cc3)c[nH]c2c1
InChIInChI=1S/C16H9ClN2O/c17-12-4-2-11(3-5-12)16(20)14-9-19-15-7-10(8-18)1-6-13(14)15/h1-7,9,19H
InChIKeyNYMNOJBDVSFNPZ-UHFFFAOYSA-N
XLogP3.92
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(6-chloro-1H-indol-3-yl)-(4-chlorophenyl)methanone
CID 43163471
3-(4-methoxybenzoyl)-1H-indole-6-carbonitrile
CID 107916754
3-(3,4-dimethylbenzoyl)-1H-indole-6-carbonitrile
CID 107916644
3-(3,5-diaminobenzoyl)-1H-indole-6-carbonitrile
CID 107917677
3-(2-chloro-3-fluorobenzoyl)-1H-indole-6-carbonitrile
CID 107916761
3-(3-fluoro-5-methylbenzoyl)-1H-indole-6-carbonitrile
CID 107916705
3-(2-iodobenzoyl)-1H-indole-6-carbonitrile
CID 107916768
3-(3-chloro-5-methylbenzoyl)-1H-indole-5-carbonitrile
CID 107919914
3-(4-amino-2-fluorobenzoyl)-1H-indole-6-carbonitrile
CID 107917681
3-(4-fluoro-2-methylbenzoyl)-1H-indole-6-carbonitrile
CID 107916673
(4-chlorophenyl)-(5-methyl-1H-indol-3-yl)methanone
CID 63555318
3-(2,3-dimethylbenzoyl)-1H-indole-6-carbonitrile
CID 107916755

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorobenzoyl)-1H-indole-6-carbonitrile?
The IUPAC name of 3-(4-chlorobenzoyl)-1H-indole-6-carbonitrile (CID 107916653) is 3-(4-chlorobenzoyl)-1H-indole-6-carbonitrile.
What is the SMILES notation for 3-(4-chlorobenzoyl)-1H-indole-6-carbonitrile?
The canonical SMILES for 3-(4-chlorobenzoyl)-1H-indole-6-carbonitrile is N#Cc1ccc2c(C(=O)c3ccc(Cl)cc3)c[nH]c2c1.
What is the InChIKey of 3-(4-chlorobenzoyl)-1H-indole-6-carbonitrile?
The InChIKey is NYMNOJBDVSFNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClN2O/c17-12-4-2-11(3-5-12)16(20)14-9-19-15-7-10(8-18)1-6-13(14)15/h1-7,9,19H.
What are the key properties of 3-(4-chlorobenzoyl)-1H-indole-6-carbonitrile?
3-(4-chlorobenzoyl)-1H-indole-6-carbonitrile has a molecular weight of 280.71 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorobenzoyl)-1H-indole-6-carbonitrile is sourced from PubChem (CID 107916653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).