(E)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]prop-2-enamide
Formula:C29H19N4O3Cl
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(E)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]prop-2-enamide is not a drug-like molecule.
| MolName | (E)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]prop-2-enamide |
| MolecularFormula | C29H19N4O3Cl |
| Smiles | N#C/C(/C(Nc(cc(cc1)[N+]([O-])=O)c1Cl)=O)=C\c1cn(Cc2cccc3ccccc23)c2c1cccc2 |
| InChI | InChI=1S/C29H19ClN4O3/c30-26-13-12-23(34(36)37)15-27(26)32-29(35)21(16-31)14-22-18-33(28-11-4-3-10-25(22)28)17-20-8-5-7-19-6-1-2-9-24(19)20/h1-15,18H,17H2,(H,32,35) |
| InChIK | MAJVPOJSBRZNQB-UHFFFAOYSA-N |
| TotalMolweight | 506.948 |
| Molweight | 506.948 |
| MonoisotopicMass | 506.114568 |
| CLogP | 5.3968 |
| CLogS | -7.55 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 379.66 |
| Relative PSA | 0.19847 |
| PolarSurfaceArea | 103.64 |
| Druglikeness | -5.1541 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.48649 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 25 |
| Sp3Atoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]prop-2-enamide | 2 - (E)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]prop-2-enamide
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