3-(2-chloro-3-methylphenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;3-[3-[4-(difluoromethyl)-5-methyl-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]propan-1-ol;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

C107H110ClF3N12O5 — CID 158922345

IUPAC3-(2-chloro-3-methylphenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;3-[3-[4-(difluoromethyl)-5-methyl-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]propan-1-ol;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.[C-]#[N+]c1cc2c(-c3cncc(C)c3C(F)F)cn(CCCO)c2cc1C
InChIInChI=1S/C27H32N2O.C20H19ClN2O.C20H19F2N3O.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;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;1-12-7-18-14(8-17(12)23-3)16(11-25(18)5-4-6-26)15-10-24-9-13(2)19(15)20(21)22;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;3,5-6,9-10,12,24H,4,7-8H2,1-2H3;7-11,20,26H,4-6H2,1-2H3;3,5-6,9-10,12,24H,4,7-8H2,1-2H3;7-8,10-12,24H,4-6H2,1-3H3
InChIKeyJHZKLAPNXDJADT-UHFFFAOYSA-N
MW1736.58 g/mol
LogP24.70
Rot. Bonds21

About 3-(2-chloro-3-methylphenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;3-[3-[4-(difluoromethyl)-5-methyl-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]propan-1-ol;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-[3-[4-(difluoromethyl)-5-methyl-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]propan-1-ol;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 158922345) has the molecular formula C107H110ClF3N12O5 and a molecular weight of 1736.58 g/mol. Its IUPAC name is 3-(2-chloro-3-methylphenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;3-[3-[4-(difluoromethyl)-5-methyl-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]propan-1-ol;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-[3-[4-(difluoromethyl)-5-methyl-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]propan-1-ol;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 CID158922345
Molecular FormulaC107H110ClF3N12O5
Molecular Weight1736.58 g/mol
Exact Mass1734.84
IUPAC Name3-(2-chloro-3-methylphenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;3-[3-[4-(difluoromethyl)-5-methyl-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]propan-1-ol;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.[C-]#[N+]c1cc2c(-c3cncc(C)c3C(F)F)cn(CCCO)c2cc1C
InChIInChI=1S/C27H32N2O.C20H19ClN2O.C20H19F2N3O.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;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;1-12-7-18-14(8-17(12)23-3)16(11-25(18)5-4-6-26)15-10-24-9-13(2)19(15)20(21)22;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;3,5-6,9-10,12,24H,4,7-8H2,1-2H3;7-11,20,26H,4-6H2,1-2H3;3,5-6,9-10,12,24H,4,7-8H2,1-2H3;7-8,10-12,24H,4-6H2,1-3H3
InChIKeyJHZKLAPNXDJADT-UHFFFAOYSA-N
XLogP24.70
TPSA251.10 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms128
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001736.58
LogP ≤ 524.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 3-(2-chloro-3-methylphenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;3-[3-[4-(difluoromethyl)-5-methyl-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]propan-1-ol;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-[3-[4-(difluoromethyl)-5-methyl-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]propan-1-ol;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-[3-[4-(difluoromethyl)-5-methyl-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]propan-1-ol;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 158922345) is 3-(2-chloro-3-methylphenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;3-[3-[4-(difluoromethyl)-5-methyl-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]propan-1-ol;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-[3-[4-(difluoromethyl)-5-methyl-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]propan-1-ol;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-[3-[4-(difluoromethyl)-5-methyl-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]propan-1-ol;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.[C-]#[N+]c1cc2c(-c3cncc(C)c3C(F)F)cn(CCCO)c2cc1C.
What is the InChIKey of 3-(2-chloro-3-methylphenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;3-[3-[4-(difluoromethyl)-5-methyl-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]propan-1-ol;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 JHZKLAPNXDJADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O.C20H19ClN2O.C20H19F2N3O.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;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;1-12-7-18-14(8-17(12)23-3)16(11-25(18)5-4-6-26)15-10-24-9-13(2)19(15)20(21)22;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;3,5-6,9-10,12,24H,4,7-8H2,1-2H3;7-11,20,26H,4-6H2,1-2H3;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-[3-[4-(difluoromethyl)-5-methyl-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]propan-1-ol;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-[3-[4-(difluoromethyl)-5-methyl-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]propan-1-ol;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 1736.58 g/mol, XLogP of 24.70, 21 rotatable bonds, 5 hydrogen bond donors, and 16 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-[3-[4-(difluoromethyl)-5-methyl-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]propan-1-ol;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 158922345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).