(E)-2-(1H-benzimidazol-2-yl)-3-[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]prop-2-enenitrile
Formula:C25H16N4ClF
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(1H-benzimidazol-2-yl)-3-[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]prop-2-enenitrile is not a drug-like molecule.
| MolName | (E)-2-(1H-benzimidazol-2-yl)-3-[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]prop-2-enenitrile |
| MolecularFormula | C25H16N4ClF |
| Smiles | N#C/C(/c1nc(cccc2)c2[nH]1)=C\c1cn(Cc(ccc(F)c2)c2Cl)c2c1cccc2 |
| InChI | InChI=1S/C25H16ClFN4/c26-21-12-19(27)10-9-16(21)14-31-15-18(20-5-1-4-8-24(20)31)11-17(13-28)25-29-22-6-2-3-7-23(22)30-25/h1-12,15H,14H2,(H,29,30) |
| InChIK | IJPXWGLLMMCTNC-UHFFFAOYSA-N |
| TotalMolweight | 426.881 |
| Molweight | 426.881 |
| MonoisotopicMass | 426.104751 |
| CLogP | 5.0582 |
| CLogS | -5.152 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 321.46 |
| Relative PSA | 0.1412 |
| PolarSurfaceArea | 57.4 |
| Druglikeness | -3.1014 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.51613 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - (E)-2-(1H-benzimidazol-2-yl)-3-[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]prop-2-enenitrile | 2 - (E)-2-(1H-benzimidazol-2-yl)-3-[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]prop-2-enenitrile
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