C171H133Br2Cl7F3N33O16S — CID 163446653
N-[amino-[2-[(4-chlorophenyl)methylamino]phenyl]methylidene]furan-3-carboxamide;1-benzyl-5-bromo-3-nitroindole;5-bromo-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]indole;N-[2-[(4-chlorophenyl)methylamino]benzenecarboximidoyl]-4-methyl-1,3-thiazole-5-carboxamide;1-[(4-chlorophenyl)methyl]indazol-3-amine;N-[1-[(4-chlorophenyl)methyl]indazol-3-yl]-2-methylfuran-3-carboxamide;N-[1-[(4-chlorophenyl)methyl]indazol-3-yl]-3-methyl-1,2-oxazole-4-carboxamide;N-[1-[(4-chlorophenyl)methyl]indazol-3-yl]-1,2-oxazole-5-carboxamide;N-[1-[(4-chlorophenyl)methyl]indazol-3-yl]pyridazine-3-carboxamide;N-(1H-indazol-3-yl)furan-3-carboxamide (PubChem CID 163446653) has the molecular formula C171H133Br2Cl7F3N33O16S and a molecular weight of 3403.20 g/mol. Its IUPAC name is N-[amino-[2-[(4-chlorophenyl)methylamino]phenyl]methylidene]furan-3-carboxamide;1-benzyl-5-bromo-3-nitroindole;5-bromo-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]indole;N-[2-[(4-chlorophenyl)methylamino]benzenecarboximidoyl]-4-methyl-1,3-thiazole-5-carboxamide;1-[(4-chlorophenyl)methyl]indazol-3-amine;N-[1-[(4-chlorophenyl)methyl]indazol-3-yl]-2-methylfuran-3-carboxamide;N-[1-[(4-chlorophenyl)methyl]indazol-3-yl]-3-methyl-1,2-oxazole-4-carboxamide;N-[1-[(4-chlorophenyl)methyl]indazol-3-yl]-1,2-oxazole-5-carboxamide;N-[1-[(4-chlorophenyl)methyl]indazol-3-yl]pyridazine-3-carboxamide;N-(1H-indazol-3-yl)furan-3-carboxamide.
| Compound Name | N-[amino-[2-[(4-chlorophenyl)methylamino]phenyl]methylidene]furan-3-carboxamide;1-benzyl-5-bromo-3-nitroindole;5-bromo-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]indole;N-[2-[(4-chlorophenyl)methylamino]benzenecarboximidoyl]-4-methyl-1,3-thiazole-5-carboxamide;1-[(4-chlorophenyl)methyl]indazol-3-amine;N-[1-[(4-chlorophenyl)methyl]indazol-3-yl]-2-methylfuran-3-carboxamide;N-[1-[(4-chlorophenyl)methyl]indazol-3-yl]-3-methyl-1,2-oxazole-4-carboxamide;N-[1-[(4-chlorophenyl)methyl]indazol-3-yl]-1,2-oxazole-5-carboxamide;N-[1-[(4-chlorophenyl)methyl]indazol-3-yl]pyridazine-3-carboxamide;N-(1H-indazol-3-yl)furan-3-carboxamide |
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| PubChem CID | 163446653 |
| Molecular Formula | C171H133Br2Cl7F3N33O16S |
| Molecular Weight | 3403.20 g/mol |
| Exact Mass | 3395.65 |
| IUPAC Name | N-[amino-[2-[(4-chlorophenyl)methylamino]phenyl]methylidene]furan-3-carboxamide;1-benzyl-5-bromo-3-nitroindole;5-bromo-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]indole;N-[2-[(4-chlorophenyl)methylamino]benzenecarboximidoyl]-4-methyl-1,3-thiazole-5-carboxamide;1-[(4-chlorophenyl)methyl]indazol-3-amine;N-[1-[(4-chlorophenyl)methyl]indazol-3-yl]-2-methylfuran-3-carboxamide;N-[1-[(4-chlorophenyl)methyl]indazol-3-yl]-3-methyl-1,2-oxazole-4-carboxamide;N-[1-[(4-chlorophenyl)methyl]indazol-3-yl]-1,2-oxazole-5-carboxamide;N-[1-[(4-chlorophenyl)methyl]indazol-3-yl]pyridazine-3-carboxamide;N-(1H-indazol-3-yl)furan-3-carboxamide |
| SMILES | Cc1nocc1C(=O)Nc1nn(Cc2ccc(Cl)cc2)c2ccccc12.Cc1occc1C(=O)Nc1nn(Cc2ccc(Cl)cc2)c2ccccc12.N/C(=N\C(=O)c1ccoc1)c1ccccc1NCc1ccc(Cl)cc1.Nc1nn(Cc2ccc(Cl)cc2)c2ccccc12.O=C(Nc1n[nH]c2ccccc12)c1ccoc1.O=C(Nc1nn(Cc2ccc(Cl)cc2)c2ccccc12)c1cccnn1.O=C(Nc1nn(Cc2ccc(Cl)cc2)c2ccccc12)c1ccno1.O=[N+]([O-])c1cn(Cc2ccc(C(F)(F)F)cc2)c2ccc(Br)cc12.O=[N+]([O-])c1cn(Cc2ccccc2)c2ccc(Br)cc12.[H]/N=C(\NC(=O)c1scnc1C)c1ccccc1NCc1ccc(Cl)cc1 |
| InChI | InChI=1S/C20H16ClN3O2.C19H14ClN5O.C19H15ClN4O2.C19H17ClN4OS.C19H16ClN3O2.C18H13ClN4O2.C16H10BrF3N2O2.C15H11BrN2O2.C14H12ClN3.C12H9N3O2/c1-13-16(10-11-26-13)20(25)22-19-17-4-2-3-5-18(17)24(23-19)12-14-6-8-15(21)9-7-14;20-14-9-7-13(8-10-14)12-25-17-6-2-1-4-15(17)18(24-25)22-19(26)16-5-3-11-21-23-16;1-12-16(11-26-23-12)19(25)21-18-15-4-2-3-5-17(15)24(22-18)10-13-6-8-14(20)9-7-13;1-12-17(26-11-23-12)19(25)24-18(21)15-4-2-3-5-16(15)22-10-13-6-8-14(20)9-7-13;20-15-7-5-13(6-8-15)11-22-17-4-2-1-3-16(17)18(21)23-19(24)14-9-10-25-12-14;19-13-7-5-12(6-8-13)11-23-15-4-2-1-3-14(15)17(22-23)21-18(24)16-9-10-20-25-16;17-12-5-6-14-13(7-12)15(22(23)24)9-21(14)8-10-1-3-11(4-2-10)16(18,19)20;16-12-6-7-14-13(8-12)15(18(19)20)10-17(14)9-11-4-2-1-3-5-11;15-11-7-5-10(6-8-11)9-18-13-4-2-1-3-12(13)14(16)17-18;16-12(8-5-6-17-7-8)13-11-9-3-1-2-4-10(9)14-15-11/h2-11H,12H2,1H3,(H,22,23,25);1-11H,12H2,(H,22,24,26);2-9,11H,10H2,1H3,(H,21,22,25);2-9,11,22H,10H2,1H3,(H2,21,24,25);1-10,12,22H,11H2,(H2,21,23,24);1-10H,11H2,(H,21,22,24);1-7,9H,8H2;1-8,10H,9H2;1-8H,9H2,(H2,16,17);1-7H,(H2,13,14,15,16) |
| InChIKey | BDBXVCQQKZPWQM-UHFFFAOYSA-N |
| XLogP | 40.97 |
| TPSA | 648.05 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 39 |
| Rotatable Bonds | 36 |
| Heavy Atoms | 233 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3403.20 |
| LogP ≤ 5 | 40.97 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 39 |
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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