C105H105ClF5N11O10 — CID 159961475
2-[5-fluoro-3-[4-[3-(2-fluoro-4-methylphenyl)propanoyl]cyclohexyl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinolin-2-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinolin-2-ylmethyl)piperidin-4-yl]indol-1-yl]acetic acid;hydrochloride (PubChem CID 159961475) has the molecular formula C105H105ClF5N11O10 and a molecular weight of 1811.50 g/mol. Its IUPAC name is 2-[5-fluoro-3-[4-[3-(2-fluoro-4-methylphenyl)propanoyl]cyclohexyl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinolin-2-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinolin-2-ylmethyl)piperidin-4-yl]indol-1-yl]acetic acid;hydrochloride.
| Compound Name | 2-[5-fluoro-3-[4-[3-(2-fluoro-4-methylphenyl)propanoyl]cyclohexyl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinolin-2-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinolin-2-ylmethyl)piperidin-4-yl]indol-1-yl]acetic acid;hydrochloride |
|---|---|
| PubChem CID | 159961475 |
| Molecular Formula | C105H105ClF5N11O10 |
| Molecular Weight | 1811.50 g/mol |
| Exact Mass | 1809.77 |
| IUPAC Name | 2-[5-fluoro-3-[4-[3-(2-fluoro-4-methylphenyl)propanoyl]cyclohexyl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[4-(1,8-naphthyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinolin-2-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(quinolin-2-ylmethyl)piperidin-4-yl]indol-1-yl]acetic acid;hydrochloride |
| SMILES | Cc1c(C2=CCN(Cc3ccc4ccccc4n3)CC2)c2cc(F)ccc2n1CC(=O)O.Cc1c(C2CCC(NC(=O)c3ccc4cccnc4n3)CC2)c2cc(F)ccc2n1CC(=O)O.Cc1c(C2CCN(Cc3ccc4ccccc4n3)CC2)c2cc(F)ccc2n1CC(=O)O.Cc1ccc(CCC(=O)C2CCC(c3c(C)n(CC(=O)O)c4ccc(F)cc34)CC2)c(F)c1.Cl |
| InChI | InChI=1S/C27H29F2NO3.C26H25FN4O3.C26H26FN3O2.C26H24FN3O2.ClH/c1-16-3-4-18(23(29)13-16)9-12-25(31)19-5-7-20(8-6-19)27-17(2)30(15-26(32)33)24-11-10-21(28)14-22(24)27;1-15-24(20-13-18(27)7-11-22(20)31(15)14-23(32)33)16-4-8-19(9-5-16)29-26(34)21-10-6-17-3-2-12-28-25(17)30-21;2*1-17-26(22-14-20(27)7-9-24(22)30(17)16-25(31)32)19-10-12-29(13-11-19)15-21-8-6-18-4-2-3-5-23(18)28-21;/h3-4,10-11,13-14,19-20H,5-9,12,15H2,1-2H3,(H,32,33);2-3,6-7,10-13,16,19H,4-5,8-9,14H2,1H3,(H,29,34)(H,32,33);2-9,14,19H,10-13,15-16H2,1H3,(H,31,32);2-10,14H,11-13,15-16H2,1H3,(H,31,32);1H |
| InChIKey | ZJNPIMYUXZSDNZ-UHFFFAOYSA-N |
| XLogP | 21.20 |
| TPSA | 273.13 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 16 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 132 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1811.50 |
| LogP ≤ 5 | 21.20 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 16 |
| Structural Alerts | {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'} |
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