3-(4-chloro-6-fluoro-5-methyl-3-pyridinyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile

C22H21ClFN3O — CID 162011444

IUPAC3-(4-chloro-6-fluoro-5-methyl-3-pyridinyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(-c1cnc(F)c(C)c1Cl)cn2C1CCC(O)CC1
InChIInChI=1S/C22H21ClFN3O/c1-12-7-20-17(8-14(12)9-25)19(18-10-26-22(24)13(2)21(18)23)11-27(20)15-3-5-16(28)6-4-15/h7-8,10-11,15-16,28H,3-6H2,1-2H3
InChIKeyKFDKQHMAMGMIDO-UHFFFAOYSA-N
MW397.88 g/mol
LogP5.46
Rot. Bonds2

About 3-(4-chloro-6-fluoro-5-methyl-3-pyridinyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile

3-(4-chloro-6-fluoro-5-methyl-3-pyridinyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile (PubChem CID 162011444) has the molecular formula C22H21ClFN3O and a molecular weight of 397.88 g/mol. Its IUPAC name is 3-(4-chloro-6-fluoro-5-methyl-3-pyridinyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile.

Molecular Properties

Compound Name3-(4-chloro-6-fluoro-5-methyl-3-pyridinyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile
PubChem CID162011444
Molecular FormulaC22H21ClFN3O
Molecular Weight397.88 g/mol
Exact Mass397.14
IUPAC Name3-(4-chloro-6-fluoro-5-methyl-3-pyridinyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(-c1cnc(F)c(C)c1Cl)cn2C1CCC(O)CC1
InChIInChI=1S/C22H21ClFN3O/c1-12-7-20-17(8-14(12)9-25)19(18-10-26-22(24)13(2)21(18)23)11-27(20)15-3-5-16(28)6-4-15/h7-8,10-11,15-16,28H,3-6H2,1-2H3
InChIKeyKFDKQHMAMGMIDO-UHFFFAOYSA-N
XLogP5.46
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.88
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 3-(4-chloro-6-fluoro-5-methyl-3-pyridinyl)-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-(4-chloro-6-fluoro-5-methyl-3-pyridinyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile?
The IUPAC name of 3-(4-chloro-6-fluoro-5-methyl-3-pyridinyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile (CID 162011444) is 3-(4-chloro-6-fluoro-5-methyl-3-pyridinyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile.
What is the SMILES notation for 3-(4-chloro-6-fluoro-5-methyl-3-pyridinyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile?
The canonical SMILES for 3-(4-chloro-6-fluoro-5-methyl-3-pyridinyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile is Cc1cc2c(cc1C#N)c(-c1cnc(F)c(C)c1Cl)cn2C1CCC(O)CC1.
What is the InChIKey of 3-(4-chloro-6-fluoro-5-methyl-3-pyridinyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile?
The InChIKey is KFDKQHMAMGMIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O/c1-12-7-20-17(8-14(12)9-25)19(18-10-26-22(24)13(2)21(18)23)11-27(20)15-3-5-16(28)6-4-15/h7-8,10-11,15-16,28H,3-6H2,1-2H3.
What are the key properties of 3-(4-chloro-6-fluoro-5-methyl-3-pyridinyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile?
3-(4-chloro-6-fluoro-5-methyl-3-pyridinyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile has a molecular weight of 397.88 g/mol, XLogP of 5.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-6-fluoro-5-methyl-3-pyridinyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile is sourced from PubChem (CID 162011444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).