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

C23H22ClFN2O — CID 162011446

IUPAC3-(2-chloro-5-fluoro-3-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(-c1cc(F)cc(C)c1Cl)cn2C1CCC(O)CC1
InChIInChI=1S/C23H22ClFN2O/c1-13-8-22-19(9-15(13)11-26)21(20-10-16(25)7-14(2)23(20)24)12-27(22)17-3-5-18(28)6-4-17/h7-10,12,17-18,28H,3-6H2,1-2H3
InChIKeyHKYYSROCFLMTGE-UHFFFAOYSA-N
MW396.89 g/mol
LogP6.07
Rot. Bonds2

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

3-(2-chloro-5-fluoro-3-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile (PubChem CID 162011446) has the molecular formula C23H22ClFN2O and a molecular weight of 396.89 g/mol. Its IUPAC name is 3-(2-chloro-5-fluoro-3-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile.

Molecular Properties

Compound Name3-(2-chloro-5-fluoro-3-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile
PubChem CID162011446
Molecular FormulaC23H22ClFN2O
Molecular Weight396.89 g/mol
Exact Mass396.14
IUPAC Name3-(2-chloro-5-fluoro-3-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(-c1cc(F)cc(C)c1Cl)cn2C1CCC(O)CC1
InChIInChI=1S/C23H22ClFN2O/c1-13-8-22-19(9-15(13)11-26)21(20-10-16(25)7-14(2)23(20)24)12-27(22)17-3-5-18(28)6-4-17/h7-10,12,17-18,28H,3-6H2,1-2H3
InChIKeyHKYYSROCFLMTGE-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

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Related Compounds

3-(3-Amino-2-methylphenyl)-1-(trans-4-hydroxycyclohexyl)-6-methyl-1H-indole-5-carbonitrile
CID 130201615
3-(3-Amino-2-methylphenyl)-1-(3-hydroxycyclobutyl)-6-methylindole-5-carbonitrile
CID 134395060
3-(3-amino-2-methylphenyl)-1-[(1R,3R)-3-hydroxycyclopentyl]-6-methylindole-5-carbonitrile
CID 134395087
3-(5-Amino-4-fluoro-3-pyridinyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile
CID 137367750
3-(3-Amino-6-fluoro-2-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile
CID 137367802
3-(3-amino-2,6-difluorophenyl)-1-(3-hydroxypropyl)-6-methyl-1H-indole-5-carbonitrile
CID 137367835
3-(3-amino-2-fluorophenyl)-1-(3-hydroxypropyl)-6-methyl-1H-indole-5-carbonitrile
CID 137367859
3-[5-Amino-4-(difluoromethyl)pyridin-3-yl]-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile
CID 137367914
3-(3-Amino-2-methylphenyl)-6-fluoro-1-(4-hydroxycyclohexyl)indole-5-carbonitrile
CID 137375981
3-(3-Amino-2-chloro-4-fluorophenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile
CID 137422740
3-(3-Amino-2,6-difluorophenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile
CID 137422762
3-(5-Amino-4-chloro-3-pyridinyl)-1-(3-hydroxycyclobutyl)-6-methylindole-5-carbonitrile
CID 137367710

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5-fluoro-3-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile?
The IUPAC name of 3-(2-chloro-5-fluoro-3-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile (CID 162011446) is 3-(2-chloro-5-fluoro-3-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile.
What is the SMILES notation for 3-(2-chloro-5-fluoro-3-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile?
The canonical SMILES for 3-(2-chloro-5-fluoro-3-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile is Cc1cc2c(cc1C#N)c(-c1cc(F)cc(C)c1Cl)cn2C1CCC(O)CC1.
What is the InChIKey of 3-(2-chloro-5-fluoro-3-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile?
The InChIKey is HKYYSROCFLMTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN2O/c1-13-8-22-19(9-15(13)11-26)21(20-10-16(25)7-14(2)23(20)24)12-27(22)17-3-5-18(28)6-4-17/h7-10,12,17-18,28H,3-6H2,1-2H3.
What are the key properties of 3-(2-chloro-5-fluoro-3-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile?
3-(2-chloro-5-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-5-fluoro-3-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile is sourced from PubChem (CID 162011446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).