(E)-3-(1-benzylindol-3-yl)-2-cyano-N-(2-nitrophenyl)prop-2-enamide
Formula:C25H18N4O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(1-benzylindol-3-yl)-2-cyano-N-(2-nitrophenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-(1-benzylindol-3-yl)-2-cyano-N-(2-nitrophenyl)prop-2-enamide |
| MolecularFormula | C25H18N4O3 |
| Smiles | N#C/C(/C(Nc(cccc1)c1[N+]([O-])=O)=O)=C\c1cn(Cc2ccccc2)c2c1cccc2 |
| InChI | InChI=1S/C25H18N4O3/c26-15-19(25(30)27-22-11-5-7-13-24(22)29(31)32)14-20-17-28(16-18-8-2-1-3-9-18)23-12-6-4-10-21(20)23/h1-14,17H,16H2,(H,27,30) |
| InChIK | IALXVNCBMWXPRJ-UHFFFAOYSA-N |
| TotalMolweight | 422.443 |
| Molweight | 422.443 |
| MonoisotopicMass | 422.137891 |
| CLogP | 3.5964 |
| CLogS | -5.208 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 329.64 |
| Relative PSA | 0.22858 |
| PolarSurfaceArea | 103.64 |
| Druglikeness | -5.2047 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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