3-(2-chloro-4-fluoro-3-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile

C23H22ClFN2O — CID 162011445

IUPAC3-(2-chloro-4-fluoro-3-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(-c1ccc(F)c(C)c1Cl)cn2C1CCC(O)CC1
InChIInChI=1S/C23H22ClFN2O/c1-13-9-22-19(10-15(13)11-26)20(18-7-8-21(25)14(2)23(18)24)12-27(22)16-3-5-17(28)6-4-16/h7-10,12,16-17,28H,3-6H2,1-2H3
InChIKeyPKOFGKBNAJCCMS-UHFFFAOYSA-N
MW396.89 g/mol
LogP6.07
Rot. Bonds2

About 3-(2-chloro-4-fluoro-3-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile

3-(2-chloro-4-fluoro-3-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile (PubChem CID 162011445) has the molecular formula C23H22ClFN2O and a molecular weight of 396.89 g/mol. Its IUPAC name is 3-(2-chloro-4-fluoro-3-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile.

Molecular Properties

Compound Name3-(2-chloro-4-fluoro-3-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile
PubChem CID162011445
Molecular FormulaC23H22ClFN2O
Molecular Weight396.89 g/mol
Exact Mass396.14
IUPAC Name3-(2-chloro-4-fluoro-3-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(-c1ccc(F)c(C)c1Cl)cn2C1CCC(O)CC1
InChIInChI=1S/C23H22ClFN2O/c1-13-9-22-19(10-15(13)11-26)20(18-7-8-21(25)14(2)23(18)24)12-27(22)16-3-5-17(28)6-4-16/h7-10,12,16-17,28H,3-6H2,1-2H3
InChIKeyPKOFGKBNAJCCMS-UHFFFAOYSA-N
XLogP6.07
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.89
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(2-chloro-4-fluoro-3-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-fluoro-3-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile?
The IUPAC name of 3-(2-chloro-4-fluoro-3-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile (CID 162011445) is 3-(2-chloro-4-fluoro-3-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile.
What is the SMILES notation for 3-(2-chloro-4-fluoro-3-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile?
The canonical SMILES for 3-(2-chloro-4-fluoro-3-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile is Cc1cc2c(cc1C#N)c(-c1ccc(F)c(C)c1Cl)cn2C1CCC(O)CC1.
What is the InChIKey of 3-(2-chloro-4-fluoro-3-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile?
The InChIKey is PKOFGKBNAJCCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN2O/c1-13-9-22-19(10-15(13)11-26)20(18-7-8-21(25)14(2)23(18)24)12-27(22)16-3-5-17(28)6-4-16/h7-10,12,16-17,28H,3-6H2,1-2H3.
What are the key properties of 3-(2-chloro-4-fluoro-3-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile?
3-(2-chloro-4-fluoro-3-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile has a molecular weight of 396.89 g/mol, XLogP of 6.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-fluoro-3-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile is sourced from PubChem (CID 162011445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).