C114H92BrFN16O14 — CID 157066003
2-[2-(3-bromo-4-methylphenyl)ethyl]isoindole-1,3-dione;7-[2-(5-fluoro-1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(5-methoxy-1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(5-methyl-1H-indol-3-yl)ethylamino]quinoline-5,8-dione (PubChem CID 157066003) has the molecular formula C114H92BrFN16O14 and a molecular weight of 2008.99 g/mol. Its IUPAC name is 2-[2-(3-bromo-4-methylphenyl)ethyl]isoindole-1,3-dione;7-[2-(5-fluoro-1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(5-methoxy-1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(5-methyl-1H-indol-3-yl)ethylamino]quinoline-5,8-dione.
| Compound Name | 2-[2-(3-bromo-4-methylphenyl)ethyl]isoindole-1,3-dione;7-[2-(5-fluoro-1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(5-methoxy-1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(5-methyl-1H-indol-3-yl)ethylamino]quinoline-5,8-dione |
|---|---|
| PubChem CID | 157066003 |
| Molecular Formula | C114H92BrFN16O14 |
| Molecular Weight | 2008.99 g/mol |
| Exact Mass | 2006.61 |
| IUPAC Name | 2-[2-(3-bromo-4-methylphenyl)ethyl]isoindole-1,3-dione;7-[2-(5-fluoro-1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(5-methoxy-1H-indol-3-yl)ethylamino]quinoline-5,8-dione;7-[2-(5-methyl-1H-indol-3-yl)ethylamino]quinoline-5,8-dione |
| SMILES | COc1ccc2[nH]cc(CCNC3=CC(=O)c4cccnc4C3=O)c2c1.Cc1ccc(CCN2C(=O)c3ccccc3C2=O)cc1Br.Cc1ccc2[nH]cc(CCNC3=CC(=O)c4cccnc4C3=O)c2c1.O=C1C=C(NCCc2c[nH]c3ccc(F)cc23)C(=O)c2ncccc21.O=C1C=C(NCCc2c[nH]c3ccc(O)cc23)C(=O)c2ncccc21.O=C1C=C(NCCc2c[nH]c3ccccc23)C(=O)c2ncccc21 |
| InChI | InChI=1S/C20H17N3O3.C20H17N3O2.C19H14FN3O2.C19H15N3O3.C19H15N3O2.C17H14BrNO2/c1-26-13-4-5-16-15(9-13)12(11-23-16)6-8-21-17-10-18(24)14-3-2-7-22-19(14)20(17)25;1-12-4-5-16-15(9-12)13(11-23-16)6-8-21-17-10-18(24)14-3-2-7-22-19(14)20(17)25;20-12-3-4-15-14(8-12)11(10-23-15)5-7-21-16-9-17(24)13-2-1-6-22-18(13)19(16)25;23-12-3-4-15-14(8-12)11(10-22-15)5-7-20-16-9-17(24)13-2-1-6-21-18(13)19(16)25;23-17-10-16(19(24)18-14(17)5-3-8-21-18)20-9-7-12-11-22-15-6-2-1-4-13(12)15;1-11-6-7-12(10-15(11)18)8-9-19-16(20)13-4-2-3-5-14(13)17(19)21/h2-5,7,9-11,21,23H,6,8H2,1H3;2-5,7,9-11,21,23H,6,8H2,1H3;1-4,6,8-10,21,23H,5,7H2;1-4,6,8-10,20,22-23H,5,7H2;1-6,8,10-11,20,22H,7,9H2;2-7,10H,8-9H2,1H3 |
| InChIKey | ABWODWLHNHHLMR-UHFFFAOYSA-N |
| XLogP | 17.05 |
| TPSA | 441.09 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 146 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2008.99 |
| LogP ≤ 5 | 17.05 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 24 |
| Structural Alerts | {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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