(E)-N-(2-bromo-4-nitrophenyl)-2-cyano-3-(1H-indol-3-yl)prop-2-enamide
Formula:C18H11N4O3Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-N-(2-bromo-4-nitrophenyl)-2-cyano-3-(1H-indol-3-yl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-N-(2-bromo-4-nitrophenyl)-2-cyano-3-(1H-indol-3-yl)prop-2-enamide |
| MolecularFormula | C18H11N4O3Br |
| Smiles | N#C/C(/C(Nc(ccc([N+]([O-])=O)c1)c1Br)=O)=C\c1c[nH]c2c1cccc2 |
| InChI | InChI=1S/C18H11BrN4O3/c19-15-8-13(23(25)26)5-6-17(15)22-18(24)11(9-20)7-12-10-21-16-4-2-1-3-14(12)16/h1-8,10,21H,(H,22,24) |
| InChIK | FJXSJVBNGXQUIE-UHFFFAOYSA-N |
| TotalMolweight | 411.214 |
| Molweight | 411.214 |
| MonoisotopicMass | 410.001452 |
| CLogP | 2.8313 |
| CLogS | -5.589 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 275.12 |
| Relative PSA | 0.29976 |
| PolarSurfaceArea | 114.5 |
| Druglikeness | -8.6409 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.57692 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 1 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-N-(2-bromo-4-nitrophenyl)-2-cyano-3-(1H-indol-3-yl)prop-2-enamide | 2 - (E)-N-(2-bromo-4-nitrophenyl)-2-cyano-3-(1H-indol-3-yl)prop-2-enamide
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