3-(2-chloro-3-methylphenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;3-(4,5-dimethyl-3-pyridinyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;3-(2-fluoro-3-methylphenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;1-(4-hydroxycyclohexyl)-6-methyl-3-[2-methyl-3-(2-methylpropyl)phenyl]indole-5-carbonitrile

C87H91ClFN9O4 — CID 159519045

IUPAC3-(2-chloro-3-methylphenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;3-(4,5-dimethyl-3-pyridinyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;3-(2-fluoro-3-methylphenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;1-(4-hydroxycyclohexyl)-6-methyl-3-[2-methyl-3-(2-methylpropyl)phenyl]indole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(-c1cccc(C)c1Cl)cn2CCCO.Cc1cc2c(cc1C#N)c(-c1cccc(C)c1F)cn2CCCO.Cc1cc2c(cc1C#N)c(-c1cccc(CC(C)C)c1C)cn2C1CCC(O)CC1.Cc1cc2c(cc1C#N)c(-c1cncc(C)c1C)cn2CCCO
InChIInChI=1S/C27H32N2O.C20H19ClN2O.C20H19FN2O.C20H21N3O/c1-17(2)12-20-6-5-7-24(19(20)4)26-16-29(22-8-10-23(30)11-9-22)27-13-18(3)21(15-28)14-25(26)27;2*1-13-5-3-6-16(20(13)21)18-12-23(7-4-8-24)19-9-14(2)15(11-22)10-17(18)19;1-13-7-20-17(8-16(13)9-21)19(12-23(20)5-4-6-24)18-11-22-10-14(2)15(18)3/h5-7,13-14,16-17,22-23,30H,8-12H2,1-4H3;2*3,5-6,9-10,12,24H,4,7-8H2,1-2H3;7-8,10-12,24H,4-6H2,1-3H3
InChIKeyMBOMWVUNVOHTCW-UHFFFAOYSA-N
MW1381.19 g/mol
LogP19.50
Rot. Bonds16

About 3-(2-chloro-3-methylphenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;3-(4,5-dimethyl-3-pyridinyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;3-(2-fluoro-3-methylphenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;1-(4-hydroxycyclohexyl)-6-methyl-3-[2-methyl-3-(2-methylpropyl)phenyl]indole-5-carbonitrile

3-(2-chloro-3-methylphenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;3-(4,5-dimethyl-3-pyridinyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;3-(2-fluoro-3-methylphenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;1-(4-hydroxycyclohexyl)-6-methyl-3-[2-methyl-3-(2-methylpropyl)phenyl]indole-5-carbonitrile (PubChem CID 159519045) has the molecular formula C87H91ClFN9O4 and a molecular weight of 1381.19 g/mol. Its IUPAC name is 3-(2-chloro-3-methylphenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;3-(4,5-dimethyl-3-pyridinyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;3-(2-fluoro-3-methylphenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;1-(4-hydroxycyclohexyl)-6-methyl-3-[2-methyl-3-(2-methylpropyl)phenyl]indole-5-carbonitrile.

Molecular Properties

Compound Name3-(2-chloro-3-methylphenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;3-(4,5-dimethyl-3-pyridinyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;3-(2-fluoro-3-methylphenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;1-(4-hydroxycyclohexyl)-6-methyl-3-[2-methyl-3-(2-methylpropyl)phenyl]indole-5-carbonitrile
PubChem CID159519045
Molecular FormulaC87H91ClFN9O4
Molecular Weight1381.19 g/mol
Exact Mass1379.69
IUPAC Name3-(2-chloro-3-methylphenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;3-(4,5-dimethyl-3-pyridinyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;3-(2-fluoro-3-methylphenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;1-(4-hydroxycyclohexyl)-6-methyl-3-[2-methyl-3-(2-methylpropyl)phenyl]indole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(-c1cccc(C)c1Cl)cn2CCCO.Cc1cc2c(cc1C#N)c(-c1cccc(C)c1F)cn2CCCO.Cc1cc2c(cc1C#N)c(-c1cccc(CC(C)C)c1C)cn2C1CCC(O)CC1.Cc1cc2c(cc1C#N)c(-c1cncc(C)c1C)cn2CCCO
InChIInChI=1S/C27H32N2O.C20H19ClN2O.C20H19FN2O.C20H21N3O/c1-17(2)12-20-6-5-7-24(19(20)4)26-16-29(22-8-10-23(30)11-9-22)27-13-18(3)21(15-28)14-25(26)27;2*1-13-5-3-6-16(20(13)21)18-12-23(7-4-8-24)19-9-14(2)15(11-22)10-17(18)19;1-13-7-20-17(8-16(13)9-21)19(12-23(20)5-4-6-24)18-11-22-10-14(2)15(18)3/h5-7,13-14,16-17,22-23,30H,8-12H2,1-4H3;2*3,5-6,9-10,12,24H,4,7-8H2,1-2H3;7-8,10-12,24H,4-6H2,1-3H3
InChIKeyMBOMWVUNVOHTCW-UHFFFAOYSA-N
XLogP19.50
TPSA208.69 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001381.19
LogP ≤ 519.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 3-(2-chloro-3-methylphenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;3-(4,5-dimethyl-3-pyridinyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;3-(2-fluoro-3-methylphenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;1-(4-hydroxycyclohexyl)-6-methyl-3-[2-methyl-3-(2-methylpropyl)phenyl]indole-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-3-methylphenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;3-(4,5-dimethyl-3-pyridinyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;3-(2-fluoro-3-methylphenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;1-(4-hydroxycyclohexyl)-6-methyl-3-[2-methyl-3-(2-methylpropyl)phenyl]indole-5-carbonitrile?
The IUPAC name of 3-(2-chloro-3-methylphenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;3-(4,5-dimethyl-3-pyridinyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;3-(2-fluoro-3-methylphenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;1-(4-hydroxycyclohexyl)-6-methyl-3-[2-methyl-3-(2-methylpropyl)phenyl]indole-5-carbonitrile (CID 159519045) is 3-(2-chloro-3-methylphenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;3-(4,5-dimethyl-3-pyridinyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;3-(2-fluoro-3-methylphenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;1-(4-hydroxycyclohexyl)-6-methyl-3-[2-methyl-3-(2-methylpropyl)phenyl]indole-5-carbonitrile.
What is the SMILES notation for 3-(2-chloro-3-methylphenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;3-(4,5-dimethyl-3-pyridinyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;3-(2-fluoro-3-methylphenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;1-(4-hydroxycyclohexyl)-6-methyl-3-[2-methyl-3-(2-methylpropyl)phenyl]indole-5-carbonitrile?
The canonical SMILES for 3-(2-chloro-3-methylphenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;3-(4,5-dimethyl-3-pyridinyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;3-(2-fluoro-3-methylphenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;1-(4-hydroxycyclohexyl)-6-methyl-3-[2-methyl-3-(2-methylpropyl)phenyl]indole-5-carbonitrile is Cc1cc2c(cc1C#N)c(-c1cccc(C)c1Cl)cn2CCCO.Cc1cc2c(cc1C#N)c(-c1cccc(C)c1F)cn2CCCO.Cc1cc2c(cc1C#N)c(-c1cccc(CC(C)C)c1C)cn2C1CCC(O)CC1.Cc1cc2c(cc1C#N)c(-c1cncc(C)c1C)cn2CCCO.
What is the InChIKey of 3-(2-chloro-3-methylphenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;3-(4,5-dimethyl-3-pyridinyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;3-(2-fluoro-3-methylphenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;1-(4-hydroxycyclohexyl)-6-methyl-3-[2-methyl-3-(2-methylpropyl)phenyl]indole-5-carbonitrile?
The InChIKey is MBOMWVUNVOHTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O.C20H19ClN2O.C20H19FN2O.C20H21N3O/c1-17(2)12-20-6-5-7-24(19(20)4)26-16-29(22-8-10-23(30)11-9-22)27-13-18(3)21(15-28)14-25(26)27;2*1-13-5-3-6-16(20(13)21)18-12-23(7-4-8-24)19-9-14(2)15(11-22)10-17(18)19;1-13-7-20-17(8-16(13)9-21)19(12-23(20)5-4-6-24)18-11-22-10-14(2)15(18)3/h5-7,13-14,16-17,22-23,30H,8-12H2,1-4H3;2*3,5-6,9-10,12,24H,4,7-8H2,1-2H3;7-8,10-12,24H,4-6H2,1-3H3.
What are the key properties of 3-(2-chloro-3-methylphenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;3-(4,5-dimethyl-3-pyridinyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;3-(2-fluoro-3-methylphenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;1-(4-hydroxycyclohexyl)-6-methyl-3-[2-methyl-3-(2-methylpropyl)phenyl]indole-5-carbonitrile?
3-(2-chloro-3-methylphenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;3-(4,5-dimethyl-3-pyridinyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;3-(2-fluoro-3-methylphenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;1-(4-hydroxycyclohexyl)-6-methyl-3-[2-methyl-3-(2-methylpropyl)phenyl]indole-5-carbonitrile has a molecular weight of 1381.19 g/mol, XLogP of 19.50, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-3-methylphenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;3-(4,5-dimethyl-3-pyridinyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;3-(2-fluoro-3-methylphenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;1-(4-hydroxycyclohexyl)-6-methyl-3-[2-methyl-3-(2-methylpropyl)phenyl]indole-5-carbonitrile is sourced from PubChem (CID 159519045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).