C177H171F2N24O18S- — CID 167604113
4-(3-amino-4-methylphenyl)-3-ethoxy-N-(1H-indazol-7-ylmethyl)-N-methylbenzamide;3-ethoxy-4-(3-fluorophenyl)-N-(1H-indazol-7-ylmethyl)-N-methylbenzamide;3-ethoxy-4-(4-fluoro-3-propanoylphenyl)-N-(1H-indazol-7-ylmethyl)-N-methylbenzamide;3-ethoxy-N-(1H-indazol-7-ylmethyl)-4-(3-isocyanophenyl)-N-methylbenzamide;3-ethoxy-N-(1H-indazol-7-ylmethyl)-N-methyl-4-(3-methylphenyl)benzamide;3-ethoxy-N-(1H-indazol-7-ylmethyl)-N-methyl-4-(3-propanoylphenyl)benzamide;7-[[[3-ethoxy-4-[3-(sulfinatoamino)phenyl]benzoyl]-methylamino]methyl]-1H-indazole (PubChem CID 167604113) has the molecular formula C177H171F2N24O18S- and a molecular weight of 2992.53 g/mol. Its IUPAC name is 4-(3-amino-4-methylphenyl)-3-ethoxy-N-(1H-indazol-7-ylmethyl)-N-methylbenzamide;3-ethoxy-4-(3-fluorophenyl)-N-(1H-indazol-7-ylmethyl)-N-methylbenzamide;3-ethoxy-4-(4-fluoro-3-propanoylphenyl)-N-(1H-indazol-7-ylmethyl)-N-methylbenzamide;3-ethoxy-N-(1H-indazol-7-ylmethyl)-4-(3-isocyanophenyl)-N-methylbenzamide;3-ethoxy-N-(1H-indazol-7-ylmethyl)-N-methyl-4-(3-methylphenyl)benzamide;3-ethoxy-N-(1H-indazol-7-ylmethyl)-N-methyl-4-(3-propanoylphenyl)benzamide;7-[[[3-ethoxy-4-[3-(sulfinatoamino)phenyl]benzoyl]-methylamino]methyl]-1H-indazole.
| Compound Name | 4-(3-amino-4-methylphenyl)-3-ethoxy-N-(1H-indazol-7-ylmethyl)-N-methylbenzamide;3-ethoxy-4-(3-fluorophenyl)-N-(1H-indazol-7-ylmethyl)-N-methylbenzamide;3-ethoxy-4-(4-fluoro-3-propanoylphenyl)-N-(1H-indazol-7-ylmethyl)-N-methylbenzamide;3-ethoxy-N-(1H-indazol-7-ylmethyl)-4-(3-isocyanophenyl)-N-methylbenzamide;3-ethoxy-N-(1H-indazol-7-ylmethyl)-N-methyl-4-(3-methylphenyl)benzamide;3-ethoxy-N-(1H-indazol-7-ylmethyl)-N-methyl-4-(3-propanoylphenyl)benzamide;7-[[[3-ethoxy-4-[3-(sulfinatoamino)phenyl]benzoyl]-methylamino]methyl]-1H-indazole |
|---|---|
| PubChem CID | 167604113 |
| Molecular Formula | C177H171F2N24O18S- |
| Molecular Weight | 2992.53 g/mol |
| Exact Mass | 2990.29 |
| IUPAC Name | 4-(3-amino-4-methylphenyl)-3-ethoxy-N-(1H-indazol-7-ylmethyl)-N-methylbenzamide;3-ethoxy-4-(3-fluorophenyl)-N-(1H-indazol-7-ylmethyl)-N-methylbenzamide;3-ethoxy-4-(4-fluoro-3-propanoylphenyl)-N-(1H-indazol-7-ylmethyl)-N-methylbenzamide;3-ethoxy-N-(1H-indazol-7-ylmethyl)-4-(3-isocyanophenyl)-N-methylbenzamide;3-ethoxy-N-(1H-indazol-7-ylmethyl)-N-methyl-4-(3-methylphenyl)benzamide;3-ethoxy-N-(1H-indazol-7-ylmethyl)-N-methyl-4-(3-propanoylphenyl)benzamide;7-[[[3-ethoxy-4-[3-(sulfinatoamino)phenyl]benzoyl]-methylamino]methyl]-1H-indazole |
| SMILES | CCOc1cc(C(=O)N(C)Cc2cccc3cn[nH]c23)ccc1-c1ccc(C)c(N)c1.CCOc1cc(C(=O)N(C)Cc2cccc3cn[nH]c23)ccc1-c1ccc(F)c(C(=O)CC)c1.CCOc1cc(C(=O)N(C)Cc2cccc3cn[nH]c23)ccc1-c1cccc(C(=O)CC)c1.CCOc1cc(C(=O)N(C)Cc2cccc3cn[nH]c23)ccc1-c1cccc(C)c1.CCOc1cc(C(=O)N(C)Cc2cccc3cn[nH]c23)ccc1-c1cccc(F)c1.CCOc1cc(C(=O)N(C)Cc2cccc3cn[nH]c23)ccc1-c1cccc(NS(=O)[O-])c1.[C-]#[N+]c1cccc(-c2ccc(C(=O)N(C)Cc3cccc4cn[nH]c34)cc2OCC)c1 |
| InChI | InChI=1S/C27H26FN3O3.C27H27N3O3.C25H22N4O2.C25H26N4O2.C25H25N3O2.C24H22FN3O2.C24H24N4O4S/c1-4-24(32)22-13-17(10-12-23(22)28)21-11-9-18(14-25(21)34-5-2)27(33)31(3)16-20-8-6-7-19-15-29-30-26(19)20;1-4-24(31)19-9-6-8-18(14-19)23-13-12-20(15-25(23)33-5-2)27(32)30(3)17-22-11-7-10-21-16-28-29-26(21)22;1-4-31-23-14-18(11-12-22(23)17-7-6-10-21(13-17)26-2)25(30)29(3)16-20-9-5-8-19-15-27-28-24(19)20;1-4-31-23-13-18(10-11-21(23)17-9-8-16(2)22(26)12-17)25(30)29(3)15-20-7-5-6-19-14-27-28-24(19)20;1-4-30-23-14-19(11-12-22(23)18-8-5-7-17(2)13-18)25(29)28(3)16-21-10-6-9-20-15-26-27-24(20)21;1-3-30-22-13-17(10-11-21(22)16-6-5-9-20(25)12-16)24(29)28(2)15-19-8-4-7-18-14-26-27-23(18)19;1-3-32-22-13-17(10-11-21(22)16-6-5-9-20(12-16)27-33(30)31)24(29)28(2)15-19-8-4-7-18-14-25-26-23(18)19/h6-15H,4-5,16H2,1-3H3,(H,29,30);6-16H,4-5,17H2,1-3H3,(H,28,29);5-15H,4,16H2,1,3H3,(H,27,28);5-14H,4,15,26H2,1-3H3,(H,27,28);5-15H,4,16H2,1-3H3,(H,26,27);4-14H,3,15H2,1-2H3,(H,26,27);4-14,27H,3,15H2,1-2H3,(H,25,26)(H,30,31)/p-1 |
| InChIKey | MPOHOLZFOVJLBJ-UHFFFAOYSA-M |
| XLogP | 35.73 |
| TPSA | 524.22 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 48 |
| Heavy Atoms | 222 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2992.53 |
| LogP ≤ 5 | 35.73 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 26 |
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'} |
|---|