C139H97BrClF9N16OS — CID 158206634
8-bromo-2-(6,7-dimethyl-1H-indol-3-yl)quinoline;8-chloro-2-(7-ethynyl-1H-indol-3-yl)quinoline;2-(5,7-difluoro-6-methyl-1H-indol-3-yl)-8-fluoroquinoline;2-(5,6-difluoro-7-piperidin-1-yl-1H-indol-3-yl)-N-methylquinoline-5-carboxamide;2-(7-ethynyl-1H-indol-3-yl)-7-fluoroquinoline;5-[2-(7-methyl-1H-indol-3-yl)quinolin-5-yl]-1,3-thiazole;6-methyl-2-(4,5,6-trifluoro-3H-inden-1-yl)quinoline (PubChem CID 158206634) has the molecular formula C139H97BrClF9N16OS and a molecular weight of 2325.82 g/mol. Its IUPAC name is 8-bromo-2-(6,7-dimethyl-1H-indol-3-yl)quinoline;8-chloro-2-(7-ethynyl-1H-indol-3-yl)quinoline;2-(5,7-difluoro-6-methyl-1H-indol-3-yl)-8-fluoroquinoline;2-(5,6-difluoro-7-piperidin-1-yl-1H-indol-3-yl)-N-methylquinoline-5-carboxamide;2-(7-ethynyl-1H-indol-3-yl)-7-fluoroquinoline;5-[2-(7-methyl-1H-indol-3-yl)quinolin-5-yl]-1,3-thiazole;6-methyl-2-(4,5,6-trifluoro-3H-inden-1-yl)quinoline.
| Compound Name | 8-bromo-2-(6,7-dimethyl-1H-indol-3-yl)quinoline;8-chloro-2-(7-ethynyl-1H-indol-3-yl)quinoline;2-(5,7-difluoro-6-methyl-1H-indol-3-yl)-8-fluoroquinoline;2-(5,6-difluoro-7-piperidin-1-yl-1H-indol-3-yl)-N-methylquinoline-5-carboxamide;2-(7-ethynyl-1H-indol-3-yl)-7-fluoroquinoline;5-[2-(7-methyl-1H-indol-3-yl)quinolin-5-yl]-1,3-thiazole;6-methyl-2-(4,5,6-trifluoro-3H-inden-1-yl)quinoline |
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| PubChem CID | 158206634 |
| Molecular Formula | C139H97BrClF9N16OS |
| Molecular Weight | 2325.82 g/mol |
| Exact Mass | 2322.65 |
| IUPAC Name | 8-bromo-2-(6,7-dimethyl-1H-indol-3-yl)quinoline;8-chloro-2-(7-ethynyl-1H-indol-3-yl)quinoline;2-(5,7-difluoro-6-methyl-1H-indol-3-yl)-8-fluoroquinoline;2-(5,6-difluoro-7-piperidin-1-yl-1H-indol-3-yl)-N-methylquinoline-5-carboxamide;2-(7-ethynyl-1H-indol-3-yl)-7-fluoroquinoline;5-[2-(7-methyl-1H-indol-3-yl)quinolin-5-yl]-1,3-thiazole;6-methyl-2-(4,5,6-trifluoro-3H-inden-1-yl)quinoline |
| SMILES | C#Cc1cccc2c(-c3ccc4ccc(F)cc4n3)c[nH]c12.C#Cc1cccc2c(-c3ccc4cccc(Cl)c4n3)c[nH]c12.CNC(=O)c1cccc2nc(-c3c[nH]c4c(N5CCCCC5)c(F)c(F)cc34)ccc12.Cc1c(F)cc2c(-c3ccc4cccc(F)c4n3)c[nH]c2c1F.Cc1ccc2c(-c3ccc4cccc(Br)c4n3)c[nH]c2c1C.Cc1ccc2nc(C3=CCc4c3cc(F)c(F)c4F)ccc2c1.Cc1cccc2c(-c3ccc4c(-c5cncs5)cccc4n3)c[nH]c12 |
| InChI | InChI=1S/C24H22F2N4O.C21H15N3S.C19H15BrN2.C19H11ClN2.C19H12F3N.C19H11FN2.C18H11F3N2/c1-27-24(31)15-6-5-7-19-14(15)8-9-20(29-19)17-13-28-22-16(17)12-18(25)21(26)23(22)30-10-3-2-4-11-30;1-13-4-2-6-16-17(10-23-21(13)16)19-9-8-14-15(20-11-22-12-25-20)5-3-7-18(14)24-19;1-11-6-8-14-15(10-21-18(14)12(11)2)17-9-7-13-4-3-5-16(20)19(13)22-17;1-2-12-5-3-7-14-15(11-21-18(12)14)17-10-9-13-6-4-8-16(20)19(13)22-17;1-10-2-6-16-11(8-10)3-7-17(23-16)12-4-5-13-14(12)9-15(20)19(22)18(13)21;1-2-12-4-3-5-15-16(11-21-19(12)15)17-9-7-13-6-8-14(20)10-18(13)22-17;1-9-14(20)7-11-12(8-22-18(11)16(9)21)15-6-5-10-3-2-4-13(19)17(10)23-15/h5-9,12-13,28H,2-4,10-11H2,1H3,(H,27,31);2-12,23H,1H3;3-10,21H,1-2H3;1,3-11,21H;2-4,6-9H,5H2,1H3;1,3-11,21H;2-8,22H,1H3 |
| InChIKey | GBOPRFNHYVKMBK-UHFFFAOYSA-N |
| XLogP | 36.17 |
| TPSA | 230.20 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 11 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 168 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2325.82 |
| LogP ≤ 5 | 36.17 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 11 |
| Structural Alerts | {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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