(4E)-5-(3-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
Formula:C27H20N2O3BrCl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-5-(3-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione is not a drug-like molecule.
| MolName | (4E)-5-(3-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione |
| MolecularFormula | C27H20N2O3BrCl |
| Smiles | O/C(/c(cc1)ccc1Cl)=C(\C(c1cccc(Br)c1)N(CCc1c[nH]c2c1cccc2)C1=O)/C1=O |
| InChI | InChI=1S/C27H20BrClN2O3/c28-19-5-3-4-17(14-19)24-23(25(32)16-8-10-20(29)11-9-16)26(33)27(34)31(24)13-12-18-15-30-22-7-2-1-6-21(18)22/h1-11,14-15,24,30,32H,12-13H2/t24-/m1/s1 |
| InChIK | ZZICPECYXAERHX-XMMPIXPASA-N |
| TotalMolweight | 535.824 |
| Molweight | 535.824 |
| MonoisotopicMass | 534.034581 |
| CLogP | 5.1579 |
| CLogS | -5.678 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 352.59 |
| Relative PSA | 0.16087 |
| PolarSurfaceArea | 73.4 |
| Druglikeness | -0.69083 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.47059 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | racemate |
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1 - (4E)-5-(3-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione | 2 - (4E)-5-(3-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
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