C87H62Cl6N14O8 — CID 160664329
9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carbohydrazide;9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid;[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]-imidazol-1-ylmethanone;methyl 9H-pyrido[3,4-b]indole-3-carboxylate;9H-pyrido[3,4-b]indol-3-ylmethyl acetate (PubChem CID 160664329) has the molecular formula C87H62Cl6N14O8 and a molecular weight of 1644.26 g/mol. Its IUPAC name is 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carbohydrazide;9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid;[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]-imidazol-1-ylmethanone;methyl 9H-pyrido[3,4-b]indole-3-carboxylate;9H-pyrido[3,4-b]indol-3-ylmethyl acetate.
| Compound Name | 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carbohydrazide;9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid;[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]-imidazol-1-ylmethanone;methyl 9H-pyrido[3,4-b]indole-3-carboxylate;9H-pyrido[3,4-b]indol-3-ylmethyl acetate |
|---|---|
| PubChem CID | 160664329 |
| Molecular Formula | C87H62Cl6N14O8 |
| Molecular Weight | 1644.26 g/mol |
| Exact Mass | 1640.30 |
| IUPAC Name | 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carbohydrazide;9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid;[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]-imidazol-1-ylmethanone;methyl 9H-pyrido[3,4-b]indole-3-carboxylate;9H-pyrido[3,4-b]indol-3-ylmethyl acetate |
| SMILES | CC(=O)OCc1cc2c(cn1)[nH]c1ccccc12.COC(=O)c1cc2c(cn1)[nH]c1ccccc12.NNC(=O)c1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1.O=C(O)c1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1.O=C(c1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1)n1ccnc1 |
| InChI | InChI=1S/C22H14Cl2N4O.C19H14Cl2N4O.C19H12Cl2N2O2.C14H12N2O2.C13H10N2O2/c23-15-5-6-18(24)14(9-15)12-28-20-4-2-1-3-16(20)17-10-19(26-11-21(17)28)22(29)27-8-7-25-13-27;20-12-5-6-15(21)11(7-12)10-25-17-4-2-1-3-13(17)14-8-16(19(26)24-22)23-9-18(14)25;20-12-5-6-15(21)11(7-12)10-23-17-4-2-1-3-13(17)14-8-16(19(24)25)22-9-18(14)23;1-9(17)18-8-10-6-12-11-4-2-3-5-13(11)16-14(12)7-15-10;1-17-13(16)11-6-9-8-4-2-3-5-10(8)15-12(9)7-14-11/h1-11,13H,12H2;1-9H,10,22H2,(H,24,26);1-9H,10H2,(H,24,25);2-7,16H,8H2,1H3;2-7,15H,1H3 |
| InChIKey | RMBZCEXQTSQAEG-UHFFFAOYSA-N |
| XLogP | 20.10 |
| TPSA | 290.73 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 115 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1644.26 |
| LogP ≤ 5 | 20.10 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 18 |
| Structural Alerts | {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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