(E)-3-[1-(4-chlorophenyl)pyrrol-2-yl]-2-cyano-N-cyclohexylprop-2-enamide
Formula:C20H20N3OCl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-[1-(4-chlorophenyl)pyrrol-2-yl]-2-cyano-N-cyclohexylprop-2-enamide is a drug-like molecule.
| MolName | (E)-3-[1-(4-chlorophenyl)pyrrol-2-yl]-2-cyano-N-cyclohexylprop-2-enamide |
| MolecularFormula | C20H20N3OCl |
| Smiles | N#C/C(/C(NC1CCCCC1)=O)=C\c1cccn1-c(cc1)ccc1Cl |
| InChI | InChI=1S/C20H20ClN3O/c21-16-8-10-18(11-9-16)24-12-4-7-19(24)13-15(14-22)20(25)23-17-5-2-1-3-6-17/h4,7-13,17H,1-3,5-6H2,(H,23,25) |
| InChIK | NBWBUAOWPOCICA-UHFFFAOYSA-N |
| TotalMolweight | 353.852 |
| Molweight | 353.852 |
| MonoisotopicMass | 353.129489 |
| CLogP | 3.6802 |
| CLogS | -6.91 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 281.07 |
| Relative PSA | 0.15985 |
| PolarSurfaceArea | 57.82 |
| Druglikeness | -4.9252 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - (E)-3-[1-(4-chlorophenyl)pyrrol-2-yl]-2-cyano-N-cyclohexylprop-2-enamide | 2 - (E)-3-[1-(4-chlorophenyl)pyrrol-2-yl]-2-cyano-N-cyclohexylprop-2-enamide
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