C138H123F11N12O14 — CID 158768097
(3S)-4-(3,5-dimethylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;ethyl 1-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutyl]indole-3-carboxylate;(3S)-4-(7-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-3-hydroxy-4-indol-1-yl-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(6-methylindol-1-yl)butan-2-one (PubChem CID 158768097) has the molecular formula C138H123F11N12O14 and a molecular weight of 2382.55 g/mol. Its IUPAC name is (3S)-4-(3,5-dimethylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;ethyl 1-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutyl]indole-3-carboxylate;(3S)-4-(7-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-3-hydroxy-4-indol-1-yl-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(6-methylindol-1-yl)butan-2-one.
| Compound Name | (3S)-4-(3,5-dimethylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;ethyl 1-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutyl]indole-3-carboxylate;(3S)-4-(7-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-3-hydroxy-4-indol-1-yl-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(6-methylindol-1-yl)butan-2-one |
|---|---|
| PubChem CID | 158768097 |
| Molecular Formula | C138H123F11N12O14 |
| Molecular Weight | 2382.55 g/mol |
| Exact Mass | 2380.91 |
| IUPAC Name | (3S)-4-(3,5-dimethylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;ethyl 1-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutyl]indole-3-carboxylate;(3S)-4-(7-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluoro-6-phenylindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-3-hydroxy-4-indol-1-yl-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(6-methylindol-1-yl)butan-2-one |
| SMILES | [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc(C(=O)OCC)c3ccccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc(C)c3cc(C)ccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cc(F)c(-c4ccccc4)cc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3ccc(C)cc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cccc(F)c32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3ccccc32)cc1C |
| InChI | InChI=1S/C27H20F4N2O2.C24H21F3N2O4.C23H21F3N2O2.C22H22N2O2.C21H19FN2O2.C21H20N2O2/c1-26(35,25(34)13-17-8-9-23(32-2)21(12-17)27(29,30)31)16-33-11-10-19-14-22(28)20(15-24(19)33)18-6-4-3-5-7-18;1-4-33-22(31)17-13-29(20-8-6-5-7-16(17)20)14-23(2,32)21(30)12-15-9-10-19(28-3)18(11-15)24(25,26)27;1-14-5-8-20-17(9-14)15(2)12-28(20)13-22(3,30)21(29)11-16-6-7-19(27-4)18(10-16)23(24,25)26;1-15-5-7-18-9-10-24(20(18)11-15)14-22(3,26)21(25)13-17-6-8-19(23-4)16(2)12-17;1-14-11-15(7-8-18(14)23-3)12-19(25)21(2,26)13-24-10-9-16-5-4-6-17(22)20(16)24;1-15-12-16(8-9-18(15)22-3)13-20(24)21(2,25)14-23-11-10-17-6-4-5-7-19(17)23/h3-12,14-15,35H,13,16H2,1H3;5-11,13,32H,4,12,14H2,1-2H3;5-10,12,30H,11,13H2,1-3H3;5-12,26H,13-14H2,1-3H3;4-11,26H,12-13H2,1-2H3;4-12,25H,13-14H2,1-2H3/t26-;23-;2*22-;2*21-/m000000/s1 |
| InChIKey | IPMZDRHXSBPGDB-PMZTVQLVSA-N |
| XLogP | 29.56 |
| TPSA | 305.84 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 33 |
| Heavy Atoms | 175 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2382.55 |
| LogP ≤ 5 | 29.56 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 20 |
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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