3-[4-[(E)-[1-(4-chlorophenyl)-5-hydroxy-2-oxo-5-phenylpyrrolidin-3-ylidene]methyl]-N-(2-cyanoethyl)anilino]propanenitrile
Formula:C29H25N4O2Cl
Mutagenic:high
Tumorigenic:low
Reproductive Effective:low
3-[4-[(E)-[1-(4-chlorophenyl)-5-hydroxy-2-oxo-5-phenylpyrrolidin-3-ylidene]methyl]-N-(2-cyanoethyl)anilino]propanenitrile is not a drug-like molecule.
| MolName | 3-[4-[(E)-[1-(4-chlorophenyl)-5-hydroxy-2-oxo-5-phenylpyrrolidin-3-ylidene]methyl]-N-(2-cyanoethyl)anilino]propanenitrile |
| MolecularFormula | C29H25N4O2Cl |
| Smiles | N#CCCN(CCC#N)c1ccc(/C=C(\CC(c2ccccc2)(N2c(cc3)ccc3Cl)O)/C2=O)cc1 |
| InChI | InChI=1S/C29H25ClN4O2/c30-25-10-14-27(15-11-25)34-28(35)23(21-29(34,36)24-6-2-1-3-7-24)20-22-8-12-26(13-9-22)33(18-4-16-31)19-5-17-32/h1-3,6-15,20,36H,4-5,18-19,21H2/t29-/m0/s1 |
| InChIK | XHODNFUUOITHBX-LJAQVGFWSA-N |
| TotalMolweight | 496.997 |
| Molweight | 496.997 |
| MonoisotopicMass | 496.166603 |
| CLogP | 5.2298 |
| CLogS | -6.236 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 386.74 |
| Relative PSA | 0.15607 |
| PolarSurfaceArea | 91.36 |
| Druglikeness | -1.7081 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 7 |
| Symmetricatoms | 10 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| StereoCon | racemate |
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1 - 3-[4-[(E)-[1-(4-chlorophenyl)-5-hydroxy-2-oxo-5-phenylpyrrolidin-3-ylidene]methyl]-N-(2-cyanoethyl)anilino]propanenitrile | 2 - 3-[4-[(E)-[1-(4-chlorophenyl)-5-hydroxy-2-oxo-5-phenylpyrrolidin-3-ylidene]methyl]-N-(2-cyanoethyl)anilino]propanenitrile
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