C183H184F2N25O18S- — CID 167588608
4-(3-amino-4-methylphenyl)-N-(1H-indazol-7-ylmethyl)-N-methyl-3-propoxybenzamide;4-(3-fluorophenyl)-N-(1H-indazol-7-ylmethyl)-N-methyl-3-propoxybenzamide;4-(4-fluoro-3-propanoylphenyl)-N-(1H-indazol-7-ylmethyl)-N-methyl-3-propoxybenzamide;N-(1H-indazol-7-ylmethyl)-4-(3-isocyanophenyl)-N-methyl-3-propoxybenzamide;N-(1H-indazol-7-ylmethyl)-N-methyl-4-[3-(methylcarbamoyl)phenyl]-3-propoxybenzamide;N-(1H-indazol-7-ylmethyl)-N-methyl-4-(3-methylphenyl)-3-propoxybenzamide;7-[[methyl-[3-propoxy-4-[3-(sulfinatoamino)phenyl]benzoyl]amino]methyl]-1H-indazole (PubChem CID 167588608) has the molecular formula C183H184F2N25O18S- and a molecular weight of 3091.70 g/mol. Its IUPAC name is 4-(3-amino-4-methylphenyl)-N-(1H-indazol-7-ylmethyl)-N-methyl-3-propoxybenzamide;4-(3-fluorophenyl)-N-(1H-indazol-7-ylmethyl)-N-methyl-3-propoxybenzamide;4-(4-fluoro-3-propanoylphenyl)-N-(1H-indazol-7-ylmethyl)-N-methyl-3-propoxybenzamide;N-(1H-indazol-7-ylmethyl)-4-(3-isocyanophenyl)-N-methyl-3-propoxybenzamide;N-(1H-indazol-7-ylmethyl)-N-methyl-4-[3-(methylcarbamoyl)phenyl]-3-propoxybenzamide;N-(1H-indazol-7-ylmethyl)-N-methyl-4-(3-methylphenyl)-3-propoxybenzamide;7-[[methyl-[3-propoxy-4-[3-(sulfinatoamino)phenyl]benzoyl]amino]methyl]-1H-indazole.
| Compound Name | 4-(3-amino-4-methylphenyl)-N-(1H-indazol-7-ylmethyl)-N-methyl-3-propoxybenzamide;4-(3-fluorophenyl)-N-(1H-indazol-7-ylmethyl)-N-methyl-3-propoxybenzamide;4-(4-fluoro-3-propanoylphenyl)-N-(1H-indazol-7-ylmethyl)-N-methyl-3-propoxybenzamide;N-(1H-indazol-7-ylmethyl)-4-(3-isocyanophenyl)-N-methyl-3-propoxybenzamide;N-(1H-indazol-7-ylmethyl)-N-methyl-4-[3-(methylcarbamoyl)phenyl]-3-propoxybenzamide;N-(1H-indazol-7-ylmethyl)-N-methyl-4-(3-methylphenyl)-3-propoxybenzamide;7-[[methyl-[3-propoxy-4-[3-(sulfinatoamino)phenyl]benzoyl]amino]methyl]-1H-indazole |
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| PubChem CID | 167588608 |
| Molecular Formula | C183H184F2N25O18S- |
| Molecular Weight | 3091.70 g/mol |
| Exact Mass | 3089.39 |
| IUPAC Name | 4-(3-amino-4-methylphenyl)-N-(1H-indazol-7-ylmethyl)-N-methyl-3-propoxybenzamide;4-(3-fluorophenyl)-N-(1H-indazol-7-ylmethyl)-N-methyl-3-propoxybenzamide;4-(4-fluoro-3-propanoylphenyl)-N-(1H-indazol-7-ylmethyl)-N-methyl-3-propoxybenzamide;N-(1H-indazol-7-ylmethyl)-4-(3-isocyanophenyl)-N-methyl-3-propoxybenzamide;N-(1H-indazol-7-ylmethyl)-N-methyl-4-[3-(methylcarbamoyl)phenyl]-3-propoxybenzamide;N-(1H-indazol-7-ylmethyl)-N-methyl-4-(3-methylphenyl)-3-propoxybenzamide;7-[[methyl-[3-propoxy-4-[3-(sulfinatoamino)phenyl]benzoyl]amino]methyl]-1H-indazole |
| SMILES | CCCOc1cc(C(=O)N(C)Cc2cccc3cn[nH]c23)ccc1-c1ccc(C)c(N)c1.CCCOc1cc(C(=O)N(C)Cc2cccc3cn[nH]c23)ccc1-c1ccc(F)c(C(=O)CC)c1.CCCOc1cc(C(=O)N(C)Cc2cccc3cn[nH]c23)ccc1-c1cccc(C(=O)NC)c1.CCCOc1cc(C(=O)N(C)Cc2cccc3cn[nH]c23)ccc1-c1cccc(C)c1.CCCOc1cc(C(=O)N(C)Cc2cccc3cn[nH]c23)ccc1-c1cccc(F)c1.CCCOc1cc(C(=O)N(C)Cc2cccc3cn[nH]c23)ccc1-c1cccc(NS(=O)[O-])c1.[C-]#[N+]c1cccc(-c2ccc(C(=O)N(C)Cc3cccc4cn[nH]c34)cc2OCCC)c1 |
| InChI | InChI=1S/C28H28FN3O3.C27H28N4O3.C26H24N4O2.C26H28N4O2.C26H27N3O2.C25H24FN3O2.C25H26N4O4S/c1-4-13-35-26-15-19(9-11-22(26)18-10-12-24(29)23(14-18)25(33)5-2)28(34)32(3)17-21-8-6-7-20-16-30-31-27(20)21;1-4-13-34-24-15-20(11-12-23(24)18-7-5-8-19(14-18)26(32)28-2)27(33)31(3)17-22-10-6-9-21-16-29-30-25(21)22;1-4-13-32-24-15-19(11-12-23(24)18-7-6-10-22(14-18)27-2)26(31)30(3)17-21-9-5-8-20-16-28-29-25(20)21;1-4-12-32-24-14-19(10-11-22(24)18-9-8-17(2)23(27)13-18)26(31)30(3)16-21-7-5-6-20-15-28-29-25(20)21;1-4-13-31-24-15-20(11-12-23(24)19-8-5-7-18(2)14-19)26(30)29(3)17-22-10-6-9-21-16-27-28-25(21)22;1-3-12-31-23-14-18(10-11-22(23)17-6-5-9-21(26)13-17)25(30)29(2)16-20-8-4-7-19-15-27-28-24(19)20;1-3-12-33-23-14-18(10-11-22(23)17-6-5-9-21(13-17)28-34(31)32)25(30)29(2)16-20-8-4-7-19-15-26-27-24(19)20/h6-12,14-16H,4-5,13,17H2,1-3H3,(H,30,31);5-12,14-16H,4,13,17H2,1-3H3,(H,28,32)(H,29,30);5-12,14-16H,4,13,17H2,1,3H3,(H,28,29);5-11,13-15H,4,12,16,27H2,1-3H3,(H,28,29);5-12,14-16H,4,13,17H2,1-3H3,(H,27,28);4-11,13-15H,3,12,16H2,1-2H3,(H,27,28);4-11,13-15,28H,3,12,16H2,1-2H3,(H,26,27)(H,31,32)/p-1 |
| InChIKey | KFXPEWMSNIWEBR-UHFFFAOYSA-M |
| XLogP | 37.22 |
| TPSA | 536.25 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 54 |
| Heavy Atoms | 229 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3091.70 |
| LogP ≤ 5 | 37.22 |
| H-Bond Donors ≤ 5 | 10 |
| 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'} |
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