C161H143BrF9IN16O18 — CID 161446988
(3S)-4-(5-bromoindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(4-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(6-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluoroindol-1-yl)-3-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutoxy]-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-4-(5-iodoindol-1-yl)-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-[5-(trifluoromethyl)indol-1-yl]butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-nitroindol-1-yl)butan-2-one (PubChem CID 161446988) has the molecular formula C161H143BrF9IN16O18 and a molecular weight of 2967.80 g/mol. Its IUPAC name is (3S)-4-(5-bromoindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(4-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(6-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluoroindol-1-yl)-3-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutoxy]-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-4-(5-iodoindol-1-yl)-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-[5-(trifluoromethyl)indol-1-yl]butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-nitroindol-1-yl)butan-2-one.
| Compound Name | (3S)-4-(5-bromoindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(4-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(6-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluoroindol-1-yl)-3-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutoxy]-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-4-(5-iodoindol-1-yl)-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-[5-(trifluoromethyl)indol-1-yl]butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-nitroindol-1-yl)butan-2-one |
|---|---|
| PubChem CID | 161446988 |
| Molecular Formula | C161H143BrF9IN16O18 |
| Molecular Weight | 2967.80 g/mol |
| Exact Mass | 2964.89 |
| IUPAC Name | (3S)-4-(5-bromoindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(4-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(6-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluoroindol-1-yl)-3-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutoxy]-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-4-(5-iodoindol-1-yl)-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-[5-(trifluoromethyl)indol-1-yl]butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-nitroindol-1-yl)butan-2-one |
| SMILES | [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CO[C@@](C)(Cn2ccc3cc(F)ccc32)C(=O)Cc2ccc([N+]#[C-])c(C)c2)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3c(F)cccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cc(Br)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cc(C(F)(F)F)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cc(I)ccc32)cc1C.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3cc([N+](=O)[O-])ccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3ccc(F)cc32)cc1C |
| InChI | InChI=1S/C34H32FN3O4.C22H19F3N2O2.C21H19BrN2O2.C21H16F3N3O4.2C21H19FN2O2.C21H19IN2O2/c1-22-15-24(7-10-28(22)36-5)17-31(39)33(3,41)21-42-34(4,20-38-14-13-26-19-27(35)9-12-30(26)38)32(40)18-25-8-11-29(37-6)23(2)16-25;1-14-10-15(4-6-18(14)26-3)11-20(28)21(2,29)13-27-9-8-16-12-17(22(23,24)25)5-7-19(16)27;1-14-10-15(4-6-18(14)23-3)11-20(25)21(2,26)13-24-9-8-16-12-17(22)5-7-19(16)24;1-20(29,12-26-8-7-14-11-15(27(30)31)4-6-18(14)26)19(28)10-13-3-5-17(25-2)16(9-13)21(22,23)24;1-14-10-15(4-7-18(14)23-3)11-20(25)21(2,26)13-24-9-8-16-5-6-17(22)12-19(16)24;1-14-11-15(7-8-18(14)23-3)12-20(25)21(2,26)13-24-10-9-16-17(22)5-4-6-19(16)24;1-14-10-15(4-6-18(14)23-3)11-20(25)21(2,26)13-24-9-8-16-12-17(22)5-7-19(16)24/h7-16,19,41H,17-18,20-21H2,1-4H3;4-10,12,29H,11,13H2,1-2H3;4-10,12,26H,11,13H2,1-2H3;3-9,11,29H,10,12H2,1H3;4-10,12,26H,11,13H2,1-2H3;4-11,26H,12-13H2,1-2H3;4-10,12,26H,11,13H2,1-2H3/t33-,34-;2*21-;20-;3*21-/m0000000/s1 |
| InChIKey | WAAJMUOACMHPLE-ZVMGICAHSA-N |
| XLogP | 34.31 |
| TPSA | 399.93 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 42 |
| Heavy Atoms | 206 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2967.80 |
| LogP ≤ 5 | 34.31 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 25 |
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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