(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
Formula:C27H21N2O4Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione is not a drug-like molecule.
| MolName | (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione |
| MolecularFormula | C27H21N2O4Br |
| Smiles | O/C(/c(cc1)ccc1Br)=C(\C(c1cc(O)ccc1)N(CCc1c[nH]c2c1cccc2)C1=O)/C1=O |
| InChI | InChI=1S/C27H21BrN2O4/c28-19-10-8-16(9-11-19)25(32)23-24(17-4-3-5-20(31)14-17)30(27(34)26(23)33)13-12-18-15-29-22-7-2-1-6-21(18)22/h1-11,14-15,24,29,31-32H,12-13H2/t24-/m1/s1 |
| InChIK | NFVXFYOPWNLYQX-XMMPIXPASA-N |
| TotalMolweight | 517.378 |
| Molweight | 517.378 |
| MonoisotopicMass | 516.068469 |
| CLogP | 4.2062 |
| CLogS | -4.646 |
| H Acceptors | 6 |
| H Donors | 3 |
| TotalSurfaceArea | 343.52 |
| Relative PSA | 0.20325 |
| PolarSurfaceArea | 93.63 |
| Druglikeness | -0.7299 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | high |
| 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 | 5 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | racemate |
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1 - (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione | 2 - (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
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