(E)-2-cyano-N-(2,3-dichlorophenyl)-3-[1-[(3-nitrophenyl)methyl]indol-3-yl]prop-2-enamide
Formula:C25H16N4O3Cl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-N-(2,3-dichlorophenyl)-3-[1-[(3-nitrophenyl)methyl]indol-3-yl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-N-(2,3-dichlorophenyl)-3-[1-[(3-nitrophenyl)methyl]indol-3-yl]prop-2-enamide |
| MolecularFormula | C25H16N4O3Cl2 |
| Smiles | N#C/C(/C(Nc1cccc(Cl)c1Cl)=O)=C\c1cn(Cc2cc([N+]([O-])=O)ccc2)c2c1cccc2 |
| InChI | InChI=1S/C25H16Cl2N4O3/c26-21-8-4-9-22(24(21)27)29-25(32)17(13-28)12-18-15-30(23-10-2-1-7-20(18)23)14-16-5-3-6-19(11-16)31(33)34/h1-12,15H,14H2,(H,29,32) |
| InChIK | CDDJUHPGIQPBKD-UHFFFAOYSA-N |
| TotalMolweight | 491.333 |
| Molweight | 491.333 |
| MonoisotopicMass | 490.059945 |
| CLogP | 4.8084 |
| CLogS | -6.68 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 360.48 |
| Relative PSA | 0.20903 |
| PolarSurfaceArea | 103.64 |
| Druglikeness | -5.1541 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-2-cyano-N-(2,3-dichlorophenyl)-3-[1-[(3-nitrophenyl)methyl]indol-3-yl]prop-2-enamide | 2 - (E)-2-cyano-N-(2,3-dichlorophenyl)-3-[1-[(3-nitrophenyl)methyl]indol-3-yl]prop-2-enamide
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