C90H92BrCl2F3N16O8 — CID 157227967
1-(5-bromo-1H-indol-2-yl)-2-[1-(1-methylpyrazol-4-yl)cyclobutyl]ethanone;5-chloro-N-[4-(1-methylpyrazol-4-yl)oxan-4-yl]-1H-indole-2-carboxamide;5-chloro-N-[1-(1-methylpyrazol-4-yl)propan-2-yl]-1H-indole-2-carboxamide;5-ethoxy-N-[(1R)-1-phenylethyl]-1H-indole-2-carboxamide;2-[1-(1-methylpyrazol-4-yl)cyclobutyl]-1-[5-(trifluoromethoxy)-1H-indol-2-yl]ethanone (PubChem CID 157227967) has the molecular formula C90H92BrCl2F3N16O8 and a molecular weight of 1733.63 g/mol. Its IUPAC name is 1-(5-bromo-1H-indol-2-yl)-2-[1-(1-methylpyrazol-4-yl)cyclobutyl]ethanone;5-chloro-N-[4-(1-methylpyrazol-4-yl)oxan-4-yl]-1H-indole-2-carboxamide;5-chloro-N-[1-(1-methylpyrazol-4-yl)propan-2-yl]-1H-indole-2-carboxamide;5-ethoxy-N-[(1R)-1-phenylethyl]-1H-indole-2-carboxamide;2-[1-(1-methylpyrazol-4-yl)cyclobutyl]-1-[5-(trifluoromethoxy)-1H-indol-2-yl]ethanone.
| Compound Name | 1-(5-bromo-1H-indol-2-yl)-2-[1-(1-methylpyrazol-4-yl)cyclobutyl]ethanone;5-chloro-N-[4-(1-methylpyrazol-4-yl)oxan-4-yl]-1H-indole-2-carboxamide;5-chloro-N-[1-(1-methylpyrazol-4-yl)propan-2-yl]-1H-indole-2-carboxamide;5-ethoxy-N-[(1R)-1-phenylethyl]-1H-indole-2-carboxamide;2-[1-(1-methylpyrazol-4-yl)cyclobutyl]-1-[5-(trifluoromethoxy)-1H-indol-2-yl]ethanone |
|---|---|
| PubChem CID | 157227967 |
| Molecular Formula | C90H92BrCl2F3N16O8 |
| Molecular Weight | 1733.63 g/mol |
| Exact Mass | 1730.58 |
| IUPAC Name | 1-(5-bromo-1H-indol-2-yl)-2-[1-(1-methylpyrazol-4-yl)cyclobutyl]ethanone;5-chloro-N-[4-(1-methylpyrazol-4-yl)oxan-4-yl]-1H-indole-2-carboxamide;5-chloro-N-[1-(1-methylpyrazol-4-yl)propan-2-yl]-1H-indole-2-carboxamide;5-ethoxy-N-[(1R)-1-phenylethyl]-1H-indole-2-carboxamide;2-[1-(1-methylpyrazol-4-yl)cyclobutyl]-1-[5-(trifluoromethoxy)-1H-indol-2-yl]ethanone |
| SMILES | CC(Cc1cnn(C)c1)NC(=O)c1cc2cc(Cl)ccc2[nH]1.CCOc1ccc2[nH]c(C(=O)N[C@H](C)c3ccccc3)cc2c1.Cn1cc(C2(CC(=O)c3cc4cc(Br)ccc4[nH]3)CCC2)cn1.Cn1cc(C2(CC(=O)c3cc4cc(OC(F)(F)F)ccc4[nH]3)CCC2)cn1.Cn1cc(C2(NC(=O)c3cc4cc(Cl)ccc4[nH]3)CCOCC2)cn1 |
| InChI | InChI=1S/C19H18F3N3O2.C19H20N2O2.C18H18BrN3O.C18H19ClN4O2.C16H17ClN4O/c1-25-11-13(10-23-25)18(5-2-6-18)9-17(26)16-8-12-7-14(27-19(20,21)22)3-4-15(12)24-16;1-3-23-16-9-10-17-15(11-16)12-18(21-17)19(22)20-13(2)14-7-5-4-6-8-14;1-22-11-13(10-20-22)18(5-2-6-18)9-17(23)16-8-12-7-14(19)3-4-15(12)21-16;1-23-11-13(10-20-23)18(4-6-25-7-5-18)22-17(24)16-9-12-8-14(19)2-3-15(12)21-16;1-10(5-11-8-18-21(2)9-11)19-16(22)15-7-12-6-13(17)3-4-14(12)20-15/h3-4,7-8,10-11,24H,2,5-6,9H2,1H3;4-13,21H,3H2,1-2H3,(H,20,22);3-4,7-8,10-11,21H,2,5-6,9H2,1H3;2-3,8-11,21H,4-7H2,1H3,(H,22,24);3-4,6-10,20H,5H2,1-2H3,(H,19,22)/t;13-;;;/m.1.../s1 |
| InChIKey | ATTNKFIDVOTESA-QEANAVKHSA-N |
| XLogP | 18.82 |
| TPSA | 299.36 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 16 |
| Rotatable Bonds | 21 |
| Heavy Atoms | 120 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1733.63 |
| LogP ≤ 5 | 18.82 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 16 |