C128H89F7N20O19 — CID 158411968
1-(5-fluoro-2-pyridinyl)indole-5-carboxylic acid;1-(6-methoxy-3-pyridinyl)indole-5-carboxylic acid;1-(2-methylpyrimidin-4-yl)indole-5-carboxylic acid;1-pyridin-2-ylindole-5-carboxylic acid;1-pyridin-3-ylindole-5-carboxylic acid;1-pyridin-4-ylindole-5-carboxylic acid;1-pyrimidin-5-ylindole-5-carboxylic acid;1-[5-(trifluoromethyl)-2-pyridinyl]indole-5-carboxylic acid;1-[6-(trifluoromethyl)-3-pyridinyl]indole-5-carboxylic acid (PubChem CID 158411968) has the molecular formula C128H89F7N20O19 and a molecular weight of 2344.23 g/mol. Its IUPAC name is 1-(5-fluoro-2-pyridinyl)indole-5-carboxylic acid;1-(6-methoxy-3-pyridinyl)indole-5-carboxylic acid;1-(2-methylpyrimidin-4-yl)indole-5-carboxylic acid;1-pyridin-2-ylindole-5-carboxylic acid;1-pyridin-3-ylindole-5-carboxylic acid;1-pyridin-4-ylindole-5-carboxylic acid;1-pyrimidin-5-ylindole-5-carboxylic acid;1-[5-(trifluoromethyl)-2-pyridinyl]indole-5-carboxylic acid;1-[6-(trifluoromethyl)-3-pyridinyl]indole-5-carboxylic acid.
| Compound Name | 1-(5-fluoro-2-pyridinyl)indole-5-carboxylic acid;1-(6-methoxy-3-pyridinyl)indole-5-carboxylic acid;1-(2-methylpyrimidin-4-yl)indole-5-carboxylic acid;1-pyridin-2-ylindole-5-carboxylic acid;1-pyridin-3-ylindole-5-carboxylic acid;1-pyridin-4-ylindole-5-carboxylic acid;1-pyrimidin-5-ylindole-5-carboxylic acid;1-[5-(trifluoromethyl)-2-pyridinyl]indole-5-carboxylic acid;1-[6-(trifluoromethyl)-3-pyridinyl]indole-5-carboxylic acid |
|---|---|
| PubChem CID | 158411968 |
| Molecular Formula | C128H89F7N20O19 |
| Molecular Weight | 2344.23 g/mol |
| Exact Mass | 2342.65 |
| IUPAC Name | 1-(5-fluoro-2-pyridinyl)indole-5-carboxylic acid;1-(6-methoxy-3-pyridinyl)indole-5-carboxylic acid;1-(2-methylpyrimidin-4-yl)indole-5-carboxylic acid;1-pyridin-2-ylindole-5-carboxylic acid;1-pyridin-3-ylindole-5-carboxylic acid;1-pyridin-4-ylindole-5-carboxylic acid;1-pyrimidin-5-ylindole-5-carboxylic acid;1-[5-(trifluoromethyl)-2-pyridinyl]indole-5-carboxylic acid;1-[6-(trifluoromethyl)-3-pyridinyl]indole-5-carboxylic acid |
| SMILES | COc1ccc(-n2ccc3cc(C(=O)O)ccc32)cn1.Cc1nccc(-n2ccc3cc(C(=O)O)ccc32)n1.O=C(O)c1ccc2c(ccn2-c2ccc(C(F)(F)F)cn2)c1.O=C(O)c1ccc2c(ccn2-c2ccc(C(F)(F)F)nc2)c1.O=C(O)c1ccc2c(ccn2-c2ccc(F)cn2)c1.O=C(O)c1ccc2c(ccn2-c2ccccn2)c1.O=C(O)c1ccc2c(ccn2-c2cccnc2)c1.O=C(O)c1ccc2c(ccn2-c2ccncc2)c1.O=C(O)c1ccc2c(ccn2-c2cncnc2)c1 |
| InChI | InChI=1S/2C15H9F3N2O2.C15H12N2O3.C14H9FN2O2.C14H11N3O2.3C14H10N2O2.C13H9N3O2/c16-15(17,18)13-4-2-11(8-19-13)20-6-5-9-7-10(14(21)22)1-3-12(9)20;16-15(17,18)11-2-4-13(19-8-11)20-6-5-9-7-10(14(21)22)1-3-12(9)20;1-20-14-5-3-12(9-16-14)17-7-6-10-8-11(15(18)19)2-4-13(10)17;15-11-2-4-13(16-8-11)17-6-5-9-7-10(14(18)19)1-3-12(9)17;1-9-15-6-4-13(16-9)17-7-5-10-8-11(14(18)19)2-3-12(10)17;17-14(18)11-1-2-13-10(9-11)5-8-16(13)12-3-6-15-7-4-12;17-14(18)11-3-4-13-10(8-11)5-7-16(13)12-2-1-6-15-9-12;17-14(18)11-4-5-12-10(9-11)6-8-16(12)13-3-1-2-7-15-13;17-13(18)10-1-2-12-9(5-10)3-4-16(12)11-6-14-8-15-7-11/h2*1-8H,(H,21,22);2-9H,1H3,(H,18,19);1-8H,(H,18,19);2-8H,1H3,(H,18,19);3*1-9H,(H,17,18);1-8H,(H,17,18) |
| InChIKey | GZKPKWGWFWPVGC-UHFFFAOYSA-N |
| XLogP | 25.80 |
| TPSA | 531.09 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 174 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2344.23 |
| LogP ≤ 5 | 25.80 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 30 |