C101H67Cl3F6N14O14 — CID 161317780
3-(1,3-benzodioxol-5-yl)-6-chloro-1H-indazole;3-(1,3-benzodioxol-5-yl)-6-fluoro-1H-indazole;4-(6-chloro-1H-indazol-3-yl)benzoic acid;4-(6-fluoro-1H-indazol-3-yl)benzoic acid;methyl 4-(6-chloro-1H-indazol-3-yl)benzoate;methyl 4-(6-fluoro-1H-indazol-3-yl)benzoate;4-[6-(trifluoromethyl)-1H-indazol-3-yl]benzoic acid (PubChem CID 161317780) has the molecular formula C101H67Cl3F6N14O14 and a molecular weight of 1921.08 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-6-chloro-1H-indazole;3-(1,3-benzodioxol-5-yl)-6-fluoro-1H-indazole;4-(6-chloro-1H-indazol-3-yl)benzoic acid;4-(6-fluoro-1H-indazol-3-yl)benzoic acid;methyl 4-(6-chloro-1H-indazol-3-yl)benzoate;methyl 4-(6-fluoro-1H-indazol-3-yl)benzoate;4-[6-(trifluoromethyl)-1H-indazol-3-yl]benzoic acid.
| Compound Name | 3-(1,3-benzodioxol-5-yl)-6-chloro-1H-indazole;3-(1,3-benzodioxol-5-yl)-6-fluoro-1H-indazole;4-(6-chloro-1H-indazol-3-yl)benzoic acid;4-(6-fluoro-1H-indazol-3-yl)benzoic acid;methyl 4-(6-chloro-1H-indazol-3-yl)benzoate;methyl 4-(6-fluoro-1H-indazol-3-yl)benzoate;4-[6-(trifluoromethyl)-1H-indazol-3-yl]benzoic acid |
|---|---|
| PubChem CID | 161317780 |
| Molecular Formula | C101H67Cl3F6N14O14 |
| Molecular Weight | 1921.08 g/mol |
| Exact Mass | 1918.39 |
| IUPAC Name | 3-(1,3-benzodioxol-5-yl)-6-chloro-1H-indazole;3-(1,3-benzodioxol-5-yl)-6-fluoro-1H-indazole;4-(6-chloro-1H-indazol-3-yl)benzoic acid;4-(6-fluoro-1H-indazol-3-yl)benzoic acid;methyl 4-(6-chloro-1H-indazol-3-yl)benzoate;methyl 4-(6-fluoro-1H-indazol-3-yl)benzoate;4-[6-(trifluoromethyl)-1H-indazol-3-yl]benzoic acid |
| SMILES | COC(=O)c1ccc(-c2n[nH]c3cc(Cl)ccc23)cc1.COC(=O)c1ccc(-c2n[nH]c3cc(F)ccc23)cc1.Clc1ccc2c(-c3ccc4c(c3)OCO4)n[nH]c2c1.Fc1ccc2c(-c3ccc4c(c3)OCO4)n[nH]c2c1.O=C(O)c1ccc(-c2n[nH]c3cc(C(F)(F)F)ccc23)cc1.O=C(O)c1ccc(-c2n[nH]c3cc(Cl)ccc23)cc1.O=C(O)c1ccc(-c2n[nH]c3cc(F)ccc23)cc1 |
| InChI | InChI=1S/C15H11ClN2O2.C15H9F3N2O2.C15H11FN2O2.2C14H9ClN2O2.2C14H9FN2O2/c1-20-15(19)10-4-2-9(3-5-10)14-12-7-6-11(16)8-13(12)17-18-14;16-15(17,18)10-5-6-11-12(7-10)19-20-13(11)8-1-3-9(4-2-8)14(21)22;1-20-15(19)10-4-2-9(3-5-10)14-12-7-6-11(16)8-13(12)17-18-14;15-9-2-3-10-11(6-9)16-17-14(10)8-1-4-12-13(5-8)19-7-18-12;15-10-5-6-11-12(7-10)16-17-13(11)8-1-3-9(4-2-8)14(18)19;15-9-2-3-10-11(6-9)16-17-14(10)8-1-4-12-13(5-8)19-7-18-12;15-10-5-6-11-12(7-10)16-17-13(11)8-1-3-9(4-2-8)14(18)19/h2-8H,1H3,(H,17,18);1-7H,(H,19,20)(H,21,22);2-8H,1H3,(H,17,18);1-6H,7H2,(H,16,17);1-7H,(H,16,17)(H,18,19);1-6H,7H2,(H,16,17);1-7H,(H,16,17)(H,18,19) |
| InChIKey | VJSQQBWMLQVGMZ-UHFFFAOYSA-N |
| XLogP | 24.13 |
| TPSA | 402.18 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 138 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1921.08 |
| LogP ≤ 5 | 24.13 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 18 |