(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-phenylpyrrolidine-2,3-dione
Formula:C27H21N2O3Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-phenylpyrrolidine-2,3-dione is not a drug-like molecule.
| MolName | (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-phenylpyrrolidine-2,3-dione |
| MolecularFormula | C27H21N2O3Br |
| Smiles | O/C(/c(cc1)ccc1Br)=C(\C(c1ccccc1)N(CCc1c[nH]c2c1cccc2)C1=O)/C1=O |
| InChI | InChI=1S/C27H21BrN2O3/c28-20-12-10-18(11-13-20)25(31)23-24(17-6-2-1-3-7-17)30(27(33)26(23)32)15-14-19-16-29-22-9-5-4-8-21(19)22/h1-13,16,24,29,31H,14-15H2/t24-/m1/s1 |
| InChIK | ORRUDNHXZQDWOQ-XMMPIXPASA-N |
| TotalMolweight | 501.379 |
| Molweight | 501.379 |
| MonoisotopicMass | 500.073554 |
| CLogP | 4.5519 |
| CLogS | -4.942 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 337.17 |
| Relative PSA | 0.16822 |
| PolarSurfaceArea | 73.4 |
| Druglikeness | -0.7299 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.48485 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | racemate |
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1 - (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-phenylpyrrolidine-2,3-dione | 2 - (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-phenylpyrrolidine-2,3-dione
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