3-(2-chloro-4-fluoro-3-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;3-(2-chloro-5-fluoro-3-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;3-(4-chloro-6-fluoro-5-methyl-3-pyridinyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;methane

C69H69Cl3F3N7O3 — CID 162011443

IUPAC3-(2-chloro-4-fluoro-3-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;3-(2-chloro-5-fluoro-3-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;3-(4-chloro-6-fluoro-5-methyl-3-pyridinyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;methane
SMILESC.Cc1cc2c(cc1C#N)c(-c1cc(F)cc(C)c1Cl)cn2C1CCC(O)CC1.Cc1cc2c(cc1C#N)c(-c1ccc(F)c(C)c1Cl)cn2C1CCC(O)CC1.Cc1cc2c(cc1C#N)c(-c1cnc(F)c(C)c1Cl)cn2C1CCC(O)CC1
InChIInChI=1S/2C23H22ClFN2O.C22H21ClFN3O.CH4/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;1-13-9-22-19(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;1-12-7-20-17(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;/h7-10,12,17-18,28H,3-6H2,1-2H3;7-10,12,16-17,28H,3-6H2,1-2H3;7-8,10-11,15-16,28H,3-6H2,1-2H3;1H4
InChIKeyYTNNQWNBAISPEF-UHFFFAOYSA-N
MW1207.71 g/mol
LogP18.23
Rot. Bonds6

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

3-(2-chloro-4-fluoro-3-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;3-(2-chloro-5-fluoro-3-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;3-(4-chloro-6-fluoro-5-methyl-3-pyridinyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;methane (PubChem CID 162011443) has the molecular formula C69H69Cl3F3N7O3 and a molecular weight of 1207.71 g/mol. Its IUPAC name is 3-(2-chloro-4-fluoro-3-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;3-(2-chloro-5-fluoro-3-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;3-(4-chloro-6-fluoro-5-methyl-3-pyridinyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;methane.

Molecular Properties

Compound Name3-(2-chloro-4-fluoro-3-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;3-(2-chloro-5-fluoro-3-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;3-(4-chloro-6-fluoro-5-methyl-3-pyridinyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;methane
PubChem CID162011443
Molecular FormulaC69H69Cl3F3N7O3
Molecular Weight1207.71 g/mol
Exact Mass1205.45
IUPAC Name3-(2-chloro-4-fluoro-3-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;3-(2-chloro-5-fluoro-3-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;3-(4-chloro-6-fluoro-5-methyl-3-pyridinyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;methane
SMILESC.Cc1cc2c(cc1C#N)c(-c1cc(F)cc(C)c1Cl)cn2C1CCC(O)CC1.Cc1cc2c(cc1C#N)c(-c1ccc(F)c(C)c1Cl)cn2C1CCC(O)CC1.Cc1cc2c(cc1C#N)c(-c1cnc(F)c(C)c1Cl)cn2C1CCC(O)CC1
InChIInChI=1S/2C23H22ClFN2O.C22H21ClFN3O.CH4/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;1-13-9-22-19(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;1-12-7-20-17(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;/h7-10,12,17-18,28H,3-6H2,1-2H3;7-10,12,16-17,28H,3-6H2,1-2H3;7-8,10-11,15-16,28H,3-6H2,1-2H3;1H4
InChIKeyYTNNQWNBAISPEF-UHFFFAOYSA-N
XLogP18.23
TPSA159.74 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001207.71
LogP ≤ 518.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-fluoro-3-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;3-(2-chloro-5-fluoro-3-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;3-(4-chloro-6-fluoro-5-methyl-3-pyridinyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;methane?
The IUPAC name of 3-(2-chloro-4-fluoro-3-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;3-(2-chloro-5-fluoro-3-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;3-(4-chloro-6-fluoro-5-methyl-3-pyridinyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;methane (CID 162011443) is 3-(2-chloro-4-fluoro-3-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;3-(2-chloro-5-fluoro-3-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;3-(4-chloro-6-fluoro-5-methyl-3-pyridinyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;methane.
What is the SMILES notation for 3-(2-chloro-4-fluoro-3-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;3-(2-chloro-5-fluoro-3-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;3-(4-chloro-6-fluoro-5-methyl-3-pyridinyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;methane?
The canonical SMILES for 3-(2-chloro-4-fluoro-3-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;3-(2-chloro-5-fluoro-3-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;3-(4-chloro-6-fluoro-5-methyl-3-pyridinyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;methane is C.Cc1cc2c(cc1C#N)c(-c1cc(F)cc(C)c1Cl)cn2C1CCC(O)CC1.Cc1cc2c(cc1C#N)c(-c1ccc(F)c(C)c1Cl)cn2C1CCC(O)CC1.Cc1cc2c(cc1C#N)c(-c1cnc(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;3-(2-chloro-5-fluoro-3-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;3-(4-chloro-6-fluoro-5-methyl-3-pyridinyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;methane?
The InChIKey is YTNNQWNBAISPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H22ClFN2O.C22H21ClFN3O.CH4/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;1-13-9-22-19(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;1-12-7-20-17(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;/h7-10,12,17-18,28H,3-6H2,1-2H3;7-10,12,16-17,28H,3-6H2,1-2H3;7-8,10-11,15-16,28H,3-6H2,1-2H3;1H4.
What are the key properties of 3-(2-chloro-4-fluoro-3-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;3-(2-chloro-5-fluoro-3-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;3-(4-chloro-6-fluoro-5-methyl-3-pyridinyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;methane?
3-(2-chloro-4-fluoro-3-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;3-(2-chloro-5-fluoro-3-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;3-(4-chloro-6-fluoro-5-methyl-3-pyridinyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;methane has a molecular weight of 1207.71 g/mol, XLogP of 18.23, 6 rotatable bonds, 3 hydrogen bond donors, and 10 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;3-(2-chloro-5-fluoro-3-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;3-(4-chloro-6-fluoro-5-methyl-3-pyridinyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;methane is sourced from PubChem (CID 162011443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).