(E)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(2-nitrophenyl)prop-2-enamide
Formula:C20H16N4O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(2-nitrophenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(2-nitrophenyl)prop-2-enamide |
| MolecularFormula | C20H16N4O3 |
| Smiles | N#C/C(/C(NCCc1c[nH]c2c1cccc2)=O)=C\c(cccc1)c1[N+]([O-])=O |
| InChI | InChI=1S/C20H16N4O3/c21-12-16(11-14-5-1-4-8-19(14)24(26)27)20(25)22-10-9-15-13-23-18-7-3-2-6-17(15)18/h1-8,11,13,23H,9-10H2,(H,22,25) |
| InChIK | IRHYKIQVCIHJBA-UHFFFAOYSA-N |
| TotalMolweight | 360.372 |
| Molweight | 360.372 |
| MonoisotopicMass | 360.122241 |
| CLogP | 2.2456 |
| CLogS | -4.683 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 284.01 |
| Relative PSA | 0.29038 |
| PolarSurfaceArea | 114.5 |
| Druglikeness | -6.0316 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 3 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(2-nitrophenyl)prop-2-enamide | 2 - (E)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(2-nitrophenyl)prop-2-enamide
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