(E)-3-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile
Formula:C25H15N3O3Cl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile |
| MolecularFormula | C25H15N3O3Cl2 |
| Smiles | N#C/C(/C(c1cc([N+]([O-])=O)ccc1)=O)=C\c1cn(Cc(cc2)cc(Cl)c2Cl)c2c1cccc2 |
| InChI | InChI=1S/C25H15Cl2N3O3/c26-22-9-8-16(10-23(22)27)14-29-15-19(21-6-1-2-7-24(21)29)11-18(13-28)25(31)17-4-3-5-20(12-17)30(32)33/h1-12,15H,14H2 |
| InChIK | MNDULJPZIODJCE-UHFFFAOYSA-N |
| TotalMolweight | 476.318 |
| Molweight | 476.318 |
| MonoisotopicMass | 475.049046 |
| CLogP | 4.9759 |
| CLogS | -7.022 |
| H Acceptors | 6 |
| TotalSurfaceArea | 349.02 |
| Relative PSA | 0.18306 |
| PolarSurfaceArea | 91.61 |
| Druglikeness | -6.6744 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.51515 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-3-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile | 2 - (E)-3-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off