C111H141F3N10O12 — CID 162098916
3-[3-[1-[(1R)-1-cyclohexylethyl]-2-methylindol-3-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one;2-[3-[1-[(1R)-1-(1-ethylpiperidin-4-yl)ethyl]-2-methylindol-3-yl]-3-oxopropyl]-3-methoxy-5-methylcyclohexa-2,4-dien-1-one;4-methoxy-6-methyl-3-[3-[2-methyl-1-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;4-methoxy-6-methyl-3-[3-[2-methyl-1-[(1R)-1-[(2S,4R)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one (PubChem CID 162098916) has the molecular formula C111H141F3N10O12 and a molecular weight of 1864.40 g/mol. Its IUPAC name is 3-[3-[1-[(1R)-1-cyclohexylethyl]-2-methylindol-3-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one;2-[3-[1-[(1R)-1-(1-ethylpiperidin-4-yl)ethyl]-2-methylindol-3-yl]-3-oxopropyl]-3-methoxy-5-methylcyclohexa-2,4-dien-1-one;4-methoxy-6-methyl-3-[3-[2-methyl-1-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;4-methoxy-6-methyl-3-[3-[2-methyl-1-[(1R)-1-[(2S,4R)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one.
| Compound Name | 3-[3-[1-[(1R)-1-cyclohexylethyl]-2-methylindol-3-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one;2-[3-[1-[(1R)-1-(1-ethylpiperidin-4-yl)ethyl]-2-methylindol-3-yl]-3-oxopropyl]-3-methoxy-5-methylcyclohexa-2,4-dien-1-one;4-methoxy-6-methyl-3-[3-[2-methyl-1-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;4-methoxy-6-methyl-3-[3-[2-methyl-1-[(1R)-1-[(2S,4R)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one |
|---|---|
| PubChem CID | 162098916 |
| Molecular Formula | C111H141F3N10O12 |
| Molecular Weight | 1864.40 g/mol |
| Exact Mass | 1863.07 |
| IUPAC Name | 3-[3-[1-[(1R)-1-cyclohexylethyl]-2-methylindol-3-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one;2-[3-[1-[(1R)-1-(1-ethylpiperidin-4-yl)ethyl]-2-methylindol-3-yl]-3-oxopropyl]-3-methoxy-5-methylcyclohexa-2,4-dien-1-one;4-methoxy-6-methyl-3-[3-[2-methyl-1-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;4-methoxy-6-methyl-3-[3-[2-methyl-1-[(1R)-1-[(2S,4R)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one |
| SMILES | CCN1CCC([C@@H](C)n2c(C)c(C(=O)CCC3=C(OC)C=C(C)CC3=O)c3ccccc32)CC1.COc1cc(C)[nH]c(=O)c1CCC(=O)c1c(C)n([C@H](C)C2CCCCC2)c2ccccc12.COc1cc(C)[nH]c(=O)c1CCC(=O)c1c(C)n([C@H](C)C2CCN(C)CC2)c2ccccc12.COc1cc(C)[nH]c(=O)c1CCC(=O)c1c(C)n([C@H](C)[C@@H]2CCN(C)[C@H](C(F)(F)F)C2)c2ccccc12 |
| InChI | InChI=1S/C29H38N2O3.C28H34F3N3O3.C27H35N3O3.C27H34N2O3/c1-6-30-15-13-22(14-16-30)20(3)31-21(4)29(23-9-7-8-10-25(23)31)26(32)12-11-24-27(33)17-19(2)18-28(24)34-5;1-16-14-24(37-5)21(27(36)32-16)10-11-23(35)26-18(3)34(22-9-7-6-8-20(22)26)17(2)19-12-13-33(4)25(15-19)28(29,30)31;1-17-16-25(33-5)22(27(32)28-17)10-11-24(31)26-19(3)30(23-9-7-6-8-21(23)26)18(2)20-12-14-29(4)15-13-20;1-17-16-25(32-4)22(27(31)28-17)14-15-24(30)26-19(3)29(23-13-9-8-12-21(23)26)18(2)20-10-6-5-7-11-20/h7-10,18,20,22H,6,11-17H2,1-5H3;6-9,14,17,19,25H,10-13,15H2,1-5H3,(H,32,36);6-9,16,18,20H,10-15H2,1-5H3,(H,28,32);8-9,12-13,16,18,20H,5-7,10-11,14-15H2,1-4H3,(H,28,31)/t20-;17-,19-,25+;2*18-/m1111/s1 |
| InChIKey | ZEPQSBICXCTMNW-RERWGVANSA-N |
| XLogP | 22.21 |
| TPSA | 250.29 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | 29 |
| Heavy Atoms | 136 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1864.40 |
| LogP ≤ 5 | 22.21 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 19 |