C115H97F6N19O15 — CID 137045493
3-[N-[4-[(2-aminophenyl)carbamoyl]phenyl]-C-methylcarbonimidoyl]-2-hydroxy-1H-indole-5-carboxylic acid;N-(2-aminophenyl)-4-[1-(2-hydroxy-1H-indol-3-yl)ethylideneamino]benzamide;N-(2-aminophenyl)-4-[1-[2-hydroxy-5-(trifluoromethoxy)-1H-indol-3-yl]ethylideneamino]benzamide;N-(2-aminophenyl)-4-[1-[2-hydroxy-5-(trifluoromethyl)-1H-indol-3-yl]ethylideneamino]benzamide;methyl 2-hydroxy-3-[C-methyl-N-[4-(methylcarbamoyl)phenyl]carbonimidoyl]-1H-indole-5-carboxylate (PubChem CID 137045493) has the molecular formula C115H97F6N19O15 and a molecular weight of 2099.15 g/mol. Its IUPAC name is 3-[N-[4-[(2-aminophenyl)carbamoyl]phenyl]-C-methylcarbonimidoyl]-2-hydroxy-1H-indole-5-carboxylic acid;N-(2-aminophenyl)-4-[1-(2-hydroxy-1H-indol-3-yl)ethylideneamino]benzamide;N-(2-aminophenyl)-4-[1-[2-hydroxy-5-(trifluoromethoxy)-1H-indol-3-yl]ethylideneamino]benzamide;N-(2-aminophenyl)-4-[1-[2-hydroxy-5-(trifluoromethyl)-1H-indol-3-yl]ethylideneamino]benzamide;methyl 2-hydroxy-3-[C-methyl-N-[4-(methylcarbamoyl)phenyl]carbonimidoyl]-1H-indole-5-carboxylate.
| Compound Name | 3-[N-[4-[(2-aminophenyl)carbamoyl]phenyl]-C-methylcarbonimidoyl]-2-hydroxy-1H-indole-5-carboxylic acid;N-(2-aminophenyl)-4-[1-(2-hydroxy-1H-indol-3-yl)ethylideneamino]benzamide;N-(2-aminophenyl)-4-[1-[2-hydroxy-5-(trifluoromethoxy)-1H-indol-3-yl]ethylideneamino]benzamide;N-(2-aminophenyl)-4-[1-[2-hydroxy-5-(trifluoromethyl)-1H-indol-3-yl]ethylideneamino]benzamide;methyl 2-hydroxy-3-[C-methyl-N-[4-(methylcarbamoyl)phenyl]carbonimidoyl]-1H-indole-5-carboxylate |
|---|---|
| PubChem CID | 137045493 |
| Molecular Formula | C115H97F6N19O15 |
| Molecular Weight | 2099.15 g/mol |
| Exact Mass | 2097.73 |
| IUPAC Name | 3-[N-[4-[(2-aminophenyl)carbamoyl]phenyl]-C-methylcarbonimidoyl]-2-hydroxy-1H-indole-5-carboxylic acid;N-(2-aminophenyl)-4-[1-(2-hydroxy-1H-indol-3-yl)ethylideneamino]benzamide;N-(2-aminophenyl)-4-[1-[2-hydroxy-5-(trifluoromethoxy)-1H-indol-3-yl]ethylideneamino]benzamide;N-(2-aminophenyl)-4-[1-[2-hydroxy-5-(trifluoromethyl)-1H-indol-3-yl]ethylideneamino]benzamide;methyl 2-hydroxy-3-[C-methyl-N-[4-(methylcarbamoyl)phenyl]carbonimidoyl]-1H-indole-5-carboxylate |
| SMILES | C/C(=N\c1ccc(C(=O)Nc2ccccc2N)cc1)c1c(O)[nH]c2ccc(C(=O)O)cc12.C/C(=N\c1ccc(C(=O)Nc2ccccc2N)cc1)c1c(O)[nH]c2ccc(C(F)(F)F)cc12.C/C(=N\c1ccc(C(=O)Nc2ccccc2N)cc1)c1c(O)[nH]c2ccc(OC(F)(F)F)cc12.C/C(=N\c1ccc(C(=O)Nc2ccccc2N)cc1)c1c(O)[nH]c2ccccc12.CNC(=O)c1ccc(/N=C(\C)c2c(O)[nH]c3ccc(C(=O)OC)cc23)cc1 |
| InChI | InChI=1S/C24H19F3N4O3.C24H19F3N4O2.C24H20N4O4.C23H20N4O2.C20H19N3O4/c1-13(21-17-12-16(34-24(25,26)27)10-11-19(17)30-23(21)33)29-15-8-6-14(7-9-15)22(32)31-20-5-3-2-4-18(20)28;1-13(21-17-12-15(24(25,26)27)8-11-19(17)30-23(21)33)29-16-9-6-14(7-10-16)22(32)31-20-5-3-2-4-18(20)28;1-13(21-17-12-15(24(31)32)8-11-19(17)27-23(21)30)26-16-9-6-14(7-10-16)22(29)28-20-5-3-2-4-18(20)25;1-14(21-17-6-2-4-8-19(17)26-23(21)29)25-16-12-10-15(11-13-16)22(28)27-20-9-5-3-7-18(20)24;1-11(22-14-7-4-12(5-8-14)18(24)21-2)17-15-10-13(20(26)27-3)6-9-16(15)23-19(17)25/h2-12,30,33H,28H2,1H3,(H,31,32);2-12,30,33H,28H2,1H3,(H,31,32);2-12,27,30H,25H2,1H3,(H,28,29)(H,31,32);2-13,26,29H,24H2,1H3,(H,27,28);4-10,23,25H,1-3H3,(H,21,24)/b2*29-13+;26-13+;25-14+;22-11+ |
| InChIKey | KCUOFTQRLAHYPN-XJTIIXDZSA-N |
| XLogP | 24.17 |
| TPSA | 564.31 Ų |
| H-Bond Donors | 20 |
| H-Bond Acceptors | 23 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 155 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2099.15 |
| LogP ≤ 5 | 24.17 |
| H-Bond Donors ≤ 5 | 20 |
| H-Bond Acceptors ≤ 10 | 23 |
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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