(E)-3-(1-benzylindol-3-yl)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
Formula:C26H17N3OClF3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(1-benzylindol-3-yl)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide is not a drug-like molecule.
| MolName | (E)-3-(1-benzylindol-3-yl)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide |
| MolecularFormula | C26H17N3OClF3 |
| Smiles | N#C/C(/C(Nc(cc(C(F)(F)F)cc1)c1Cl)=O)=C\c1cn(Cc2ccccc2)c2c1cccc2 |
| InChI | InChI=1S/C26H17ClF3N3O/c27-22-11-10-20(26(28,29)30)13-23(22)32-25(34)18(14-31)12-19-16-33(15-17-6-2-1-3-7-17)24-9-5-4-8-21(19)24/h1-13,16H,15H2,(H,32,34) |
| InChIK | DUQXJTYVXDAFEZ-UHFFFAOYSA-N |
| TotalMolweight | 479.888 |
| Molweight | 479.888 |
| MonoisotopicMass | 479.101223 |
| CLogP | 5.9723 |
| CLogS | -6.262 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 350.85 |
| Relative PSA | 0.12806 |
| PolarSurfaceArea | 57.82 |
| Druglikeness | -7.2623 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | twice activated DB |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - (E)-3-(1-benzylindol-3-yl)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide | 2 - (E)-3-(1-benzylindol-3-yl)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
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