C83H95BBrN18O8+ — CID 160624529
4-bromo-1-phenyltriazole;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(1-phenyltriazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;diethyl-[2-[(5-formyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)amino]ethyl]-methylazanium;5-(1-phenyltriazol-4-yl)-1,3-dihydroindol-2-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one (PubChem CID 160624529) has the molecular formula C83H95BBrN18O8+ and a molecular weight of 1563.51 g/mol. Its IUPAC name is 4-bromo-1-phenyltriazole;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(1-phenyltriazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;diethyl-[2-[(5-formyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)amino]ethyl]-methylazanium;5-(1-phenyltriazol-4-yl)-1,3-dihydroindol-2-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one.
| Compound Name | 4-bromo-1-phenyltriazole;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(1-phenyltriazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;diethyl-[2-[(5-formyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)amino]ethyl]-methylazanium;5-(1-phenyltriazol-4-yl)-1,3-dihydroindol-2-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one |
|---|---|
| PubChem CID | 160624529 |
| Molecular Formula | C83H95BBrN18O8+ |
| Molecular Weight | 1563.51 g/mol |
| Exact Mass | 1561.69 |
| IUPAC Name | 4-bromo-1-phenyltriazole;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(1-phenyltriazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;diethyl-[2-[(5-formyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)amino]ethyl]-methylazanium;5-(1-phenyltriazol-4-yl)-1,3-dihydroindol-2-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one |
| SMILES | Brc1cn(-c2ccccc2)nn1.CC1(C)OB(c2ccc3c(c2)CC(=O)N3)OC1(C)C.CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4cn(-c5ccccc5)nn4)cc32)c1C.CC[N+](C)(CC)CCNC(=O)c1c(C)[nH]c(C=O)c1C.O=C1Cc2cc(-c3cn(-c4ccccc4)nn3)ccc2N1 |
| InChI | InChI=1S/C30H33N7O2.C16H12N4O.C15H25N3O2.C14H18BNO3.C8H6BrN3/c1-5-36(6-2)15-14-31-30(39)28-19(3)26(32-20(28)4)17-24-23-16-21(12-13-25(23)33-29(24)38)27-18-37(35-34-27)22-10-8-7-9-11-22;21-16-9-12-8-11(6-7-14(12)17-16)15-10-20(19-18-15)13-4-2-1-3-5-13;1-6-18(5,7-2)9-8-16-15(20)14-11(3)13(10-19)17-12(14)4;1-13(2)14(3,4)19-15(18-13)10-5-6-11-9(7-10)8-12(17)16-11;9-8-6-12(11-10-8)7-4-2-1-3-5-7/h7-13,16-18,32H,5-6,14-15H2,1-4H3,(H,31,39)(H,33,38);1-8,10H,9H2,(H,17,21);10H,6-9H2,1-5H3,(H-,16,17,19,20);5-7H,8H2,1-4H3,(H,16,17);1-6H/p+1/b24-17-;;;; |
| InChIKey | RVRDAJYDBHQABX-BLROEBPZSA-O |
| XLogP | 12.04 |
| TPSA | 307.98 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 111 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1563.51 |
| LogP ≤ 5 | 12.04 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 18 |
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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