(E)-2-benzoyl-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]prop-2-enenitrile
Formula:C29H20N2O
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(E)-2-benzoyl-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]prop-2-enenitrile is not a drug-like molecule.
| MolName | (E)-2-benzoyl-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]prop-2-enenitrile |
| MolecularFormula | C29H20N2O |
| Smiles | N#C/C(/C(c1ccccc1)=O)=C\c1cn(Cc2cccc3ccccc23)c2c1cccc2 |
| InChI | InChI=1S/C29H20N2O/c30-18-24(29(32)22-10-2-1-3-11-22)17-25-20-31(28-16-7-6-15-27(25)28)19-23-13-8-12-21-9-4-5-14-26(21)23/h1-17,20H,19H2 |
| InChIK | JAURCEMBBREBFV-UHFFFAOYSA-N |
| TotalMolweight | 412.491 |
| Molweight | 412.491 |
| MonoisotopicMass | 412.157563 |
| CLogP | 5.8799 |
| CLogS | -6.696 |
| H Acceptors | 3 |
| TotalSurfaceArea | 329.11 |
| Relative PSA | 0.1017 |
| PolarSurfaceArea | 45.79 |
| Druglikeness | -1.6268 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 25 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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