(E)-2-benzoyl-3-[1-[(4-bromophenyl)methyl]indol-3-yl]prop-2-enenitrile
Formula:C25H17N2OBr
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-benzoyl-3-[1-[(4-bromophenyl)methyl]indol-3-yl]prop-2-enenitrile is not a drug-like molecule.
| MolName | (E)-2-benzoyl-3-[1-[(4-bromophenyl)methyl]indol-3-yl]prop-2-enenitrile |
| MolecularFormula | C25H17N2OBr |
| Smiles | N#C/C(/C(c1ccccc1)=O)=C\c1cn(Cc(cc2)ccc2Br)c2c1cccc2 |
| InChI | InChI=1S/C25H17BrN2O/c26-22-12-10-18(11-13-22)16-28-17-21(23-8-4-5-9-24(23)28)14-20(15-27)25(29)19-6-2-1-3-7-19/h1-14,17H,16H2 |
| InChIK | BNLCKXGOGLBYPD-UHFFFAOYSA-N |
| TotalMolweight | 441.327 |
| Molweight | 441.327 |
| MonoisotopicMass | 440.052424 |
| CLogP | 5.4107 |
| CLogS | -5.924 |
| H Acceptors | 3 |
| TotalSurfaceArea | 313.14 |
| Relative PSA | 0.10689 |
| PolarSurfaceArea | 45.79 |
| Druglikeness | -3.4168 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.55172 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-2-benzoyl-3-[1-[(4-bromophenyl)methyl]indol-3-yl]prop-2-enenitrile | 2 - (E)-2-benzoyl-3-[1-[(4-bromophenyl)methyl]indol-3-yl]prop-2-enenitrile
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off