C143H109FN10O13S3 — CID 159161171
3-(4-fluorophenyl)-1-methyl-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridine;3-(3-methoxyphenyl)-1-methyl-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-methyl-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(2-methylphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine (PubChem CID 159161171) has the molecular formula C143H109FN10O13S3 and a molecular weight of 2290.70 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-methyl-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridine;3-(3-methoxyphenyl)-1-methyl-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-methyl-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(2-methylphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine.
| Compound Name | 3-(4-fluorophenyl)-1-methyl-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridine;3-(3-methoxyphenyl)-1-methyl-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-methyl-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(2-methylphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine |
|---|---|
| PubChem CID | 159161171 |
| Molecular Formula | C143H109FN10O13S3 |
| Molecular Weight | 2290.70 g/mol |
| Exact Mass | 2288.73 |
| IUPAC Name | 3-(4-fluorophenyl)-1-methyl-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridine;3-(3-methoxyphenyl)-1-methyl-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-methyl-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(2-methylphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine |
| SMILES | COc1cccc(-c2cn(C)c3ncc(-c4ccccc4Oc4ccccc4)cc23)c1.COc1ccccc1-c1cn(OOSc2ccccc2)c2ncc(-c3ccccc3Oc3ccccc3)cc12.Cc1ccccc1-c1cn(OOSc2ccccc2)c2ncc(-c3ccccc3Oc3ccccc3)cc12.Cc1cn(OOSc2ccccc2)c2ncc(-c3ccccc3Oc3ccccc3)cc12.Cn1cc(-c2ccc(F)cc2)c2cc(-c3ccccc3Oc3ccccc3)cnc21 |
| InChI | InChI=1S/C32H24N2O4S.C32H24N2O3S.C27H22N2O2.C26H19FN2O.C26H20N2O3S/c1-35-30-18-10-9-17-27(30)29-22-34(37-38-39-25-14-6-3-7-15-25)32-28(29)20-23(21-33-32)26-16-8-11-19-31(26)36-24-12-4-2-5-13-24;1-23-12-8-9-17-27(23)30-22-34(36-37-38-26-15-6-3-7-16-26)32-29(30)20-24(21-33-32)28-18-10-11-19-31(28)35-25-13-4-2-5-14-25;1-29-18-25(19-9-8-12-22(15-19)30-2)24-16-20(17-28-27(24)29)23-13-6-7-14-26(23)31-21-10-4-3-5-11-21;1-29-17-24(18-11-13-20(27)14-12-18)23-15-19(16-28-26(23)29)22-9-5-6-10-25(22)30-21-7-3-2-4-8-21;1-19-18-28(30-31-32-22-12-6-3-7-13-22)26-24(19)16-20(17-27-26)23-14-8-9-15-25(23)29-21-10-4-2-5-11-21/h2-22H,1H3;2-22H,1H3;3-18H,1-2H3;2-17H,1H3;2-18H,1H3 |
| InChIKey | KKMQJAIJFAGVSR-UHFFFAOYSA-N |
| XLogP | 37.20 |
| TPSA | 209.09 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 33 |
| Heavy Atoms | 170 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2290.70 |
| LogP ≤ 5 | 37.20 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 26 |
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'} |
|---|