(E)-2-(1H-benzimidazol-2-yl)-3-[1-[(4-iodophenyl)methyl]indol-3-yl]prop-2-enenitrile
Formula:C25H17N4I
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(1H-benzimidazol-2-yl)-3-[1-[(4-iodophenyl)methyl]indol-3-yl]prop-2-enenitrile is not a drug-like molecule.
| MolName | (E)-2-(1H-benzimidazol-2-yl)-3-[1-[(4-iodophenyl)methyl]indol-3-yl]prop-2-enenitrile |
| MolecularFormula | C25H17N4I |
| Smiles | N#C/C(/c1nc(cccc2)c2[nH]1)=C\c1cn(Cc(cc2)ccc2I)c2c1cccc2 |
| InChI | InChI=1S/C25H17IN4/c26-20-11-9-17(10-12-20)15-30-16-19(21-5-1-4-8-24(21)30)13-18(14-27)25-28-22-6-2-3-7-23(22)29-25/h1-13,16H,15H2,(H,28,29) |
| InChIK | ZNUMVVSGQQZKFE-UHFFFAOYSA-N |
| TotalMolweight | 500.338 |
| Molweight | 500.338 |
| MonoisotopicMass | 500.049794 |
| CLogP | 4.7885 |
| CLogS | -5.118 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 325.97 |
| Relative PSA | 0.13925 |
| PolarSurfaceArea | 57.4 |
| Druglikeness | -1.2869 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.53333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 1 |
| StereoCon |
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