C111H122Br3N35O17 — CID 160832646
5-bromo-1-methyl-N-[[1-[[(2R)-oxiran-2-yl]methyl]triazol-4-yl]methyl]indazole-3-carboxamide;5-bromo-1-methyl-N-[[1-[[(2S)-oxiran-2-yl]methyl]triazol-4-yl]methyl]indazole-3-carboxamide;5-bromo-1-methyl-N-[[1-[[(2R)-oxiran-2-yl]methyl]triazol-4-yl]methyl]indole-3-carboxamide;N-[[1-(cyclopropylmethyl)triazol-4-yl]methyl]-1-methylindazole-3-carboxamide;2-[4-(2-methylpropyl)phenyl]-N-[[1-[[(2R)-oxiran-2-yl]methyl]triazol-4-yl]methyl]propanamide;[2-[[1-[[(2R)-oxiran-2-yl]methyl]triazol-4-yl]methylcarbamoyl]phenyl] acetate;[2-[[1-[[(2S)-oxiran-2-yl]methyl]triazol-4-yl]methylcarbamoyl]phenyl] acetate (PubChem CID 160832646) has the molecular formula C111H122Br3N35O17 and a molecular weight of 2458.14 g/mol. Its IUPAC name is 5-bromo-1-methyl-N-[[1-[[(2R)-oxiran-2-yl]methyl]triazol-4-yl]methyl]indazole-3-carboxamide;5-bromo-1-methyl-N-[[1-[[(2S)-oxiran-2-yl]methyl]triazol-4-yl]methyl]indazole-3-carboxamide;5-bromo-1-methyl-N-[[1-[[(2R)-oxiran-2-yl]methyl]triazol-4-yl]methyl]indole-3-carboxamide;N-[[1-(cyclopropylmethyl)triazol-4-yl]methyl]-1-methylindazole-3-carboxamide;2-[4-(2-methylpropyl)phenyl]-N-[[1-[[(2R)-oxiran-2-yl]methyl]triazol-4-yl]methyl]propanamide;[2-[[1-[[(2R)-oxiran-2-yl]methyl]triazol-4-yl]methylcarbamoyl]phenyl] acetate;[2-[[1-[[(2S)-oxiran-2-yl]methyl]triazol-4-yl]methylcarbamoyl]phenyl] acetate.
| Compound Name | 5-bromo-1-methyl-N-[[1-[[(2R)-oxiran-2-yl]methyl]triazol-4-yl]methyl]indazole-3-carboxamide;5-bromo-1-methyl-N-[[1-[[(2S)-oxiran-2-yl]methyl]triazol-4-yl]methyl]indazole-3-carboxamide;5-bromo-1-methyl-N-[[1-[[(2R)-oxiran-2-yl]methyl]triazol-4-yl]methyl]indole-3-carboxamide;N-[[1-(cyclopropylmethyl)triazol-4-yl]methyl]-1-methylindazole-3-carboxamide;2-[4-(2-methylpropyl)phenyl]-N-[[1-[[(2R)-oxiran-2-yl]methyl]triazol-4-yl]methyl]propanamide;[2-[[1-[[(2R)-oxiran-2-yl]methyl]triazol-4-yl]methylcarbamoyl]phenyl] acetate;[2-[[1-[[(2S)-oxiran-2-yl]methyl]triazol-4-yl]methylcarbamoyl]phenyl] acetate |
|---|---|
| PubChem CID | 160832646 |
| Molecular Formula | C111H122Br3N35O17 |
| Molecular Weight | 2458.14 g/mol |
| Exact Mass | 2453.73 |
| IUPAC Name | 5-bromo-1-methyl-N-[[1-[[(2R)-oxiran-2-yl]methyl]triazol-4-yl]methyl]indazole-3-carboxamide;5-bromo-1-methyl-N-[[1-[[(2S)-oxiran-2-yl]methyl]triazol-4-yl]methyl]indazole-3-carboxamide;5-bromo-1-methyl-N-[[1-[[(2R)-oxiran-2-yl]methyl]triazol-4-yl]methyl]indole-3-carboxamide;N-[[1-(cyclopropylmethyl)triazol-4-yl]methyl]-1-methylindazole-3-carboxamide;2-[4-(2-methylpropyl)phenyl]-N-[[1-[[(2R)-oxiran-2-yl]methyl]triazol-4-yl]methyl]propanamide;[2-[[1-[[(2R)-oxiran-2-yl]methyl]triazol-4-yl]methylcarbamoyl]phenyl] acetate;[2-[[1-[[(2S)-oxiran-2-yl]methyl]triazol-4-yl]methylcarbamoyl]phenyl] acetate |
| SMILES | CC(=O)Oc1ccccc1C(=O)NCc1cn(C[C@@H]2CO2)nn1.CC(=O)Oc1ccccc1C(=O)NCc1cn(C[C@H]2CO2)nn1.CC(C)Cc1ccc(C(C)C(=O)NCc2cn(C[C@@H]3CO3)nn2)cc1.Cn1cc(C(=O)NCc2cn(C[C@@H]3CO3)nn2)c2cc(Br)ccc21.Cn1nc(C(=O)NCc2cn(CC3CC3)nn2)c2ccccc21.Cn1nc(C(=O)NCc2cn(C[C@@H]3CO3)nn2)c2cc(Br)ccc21.Cn1nc(C(=O)NCc2cn(C[C@H]3CO3)nn2)c2cc(Br)ccc21 |
| InChI | InChI=1S/C19H26N4O2.C16H16BrN5O2.C16H18N6O.2C15H15BrN6O2.2C15H16N4O4/c1-13(2)8-15-4-6-16(7-5-15)14(3)19(24)20-9-17-10-23(22-21-17)11-18-12-25-18;1-21-8-14(13-4-10(17)2-3-15(13)21)16(23)18-5-11-6-22(20-19-11)7-12-9-24-12;1-21-14-5-3-2-4-13(14)15(19-21)16(23)17-8-12-10-22(20-18-12)9-11-6-7-11;2*1-21-13-3-2-9(16)4-12(13)14(19-21)15(23)17-5-10-6-22(20-18-10)7-11-8-24-11;2*1-10(20)23-14-5-3-2-4-13(14)15(21)16-6-11-7-19(18-17-11)8-12-9-22-12/h4-7,10,13-14,18H,8-9,11-12H2,1-3H3,(H,20,24);2-4,6,8,12H,5,7,9H2,1H3,(H,18,23);2-5,10-11H,6-9H2,1H3,(H,17,23);2*2-4,6,11H,5,7-8H2,1H3,(H,17,23);2*2-5,7,12H,6,8-9H2,1H3,(H,16,21)/t14?,18-;12-;;2*11-;2*12-/m11.1010/s1 |
| InChIKey | SGZQUKWQHHUMQH-BJJLWFPBSA-N |
| XLogP | 9.24 |
| TPSA | 604.84 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 45 |
| Rotatable Bonds | 40 |
| Heavy Atoms | 166 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2458.14 |
| LogP ≤ 5 | 9.24 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 45 |
| Structural Alerts | {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'} |
|---|