C107H110ClF3N12O5 — CID 158922345
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.
| Compound Name | 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 |
| Molecular Formula | C107H110ClF3N12O5 |
| Molecular Weight | 1736.58 g/mol |
| Exact Mass | 1734.84 |
| IUPAC Name | 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 |
| SMILES | 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 |
| InChI | 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 |
| InChIKey | JHZKLAPNXDJADT-UHFFFAOYSA-N |
| XLogP | 24.70 |
| TPSA | 251.10 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 16 |
| Rotatable Bonds | 21 |
| Heavy Atoms | 128 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1736.58 |
| LogP ≤ 5 | 24.70 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 16 |
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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