(E)-2-cyano-3-[3-(4-nitroanilino)-1H-indol-2-yl]prop-2-enamide
Formula:C18H13N5O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(E)-2-cyano-3-[3-(4-nitroanilino)-1H-indol-2-yl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-3-[3-(4-nitroanilino)-1H-indol-2-yl]prop-2-enamide |
| MolecularFormula | C18H13N5O3 |
| Smiles | NC(/C(/C#N)=C/c([nH]c1c2cccc1)c2Nc(cc1)ccc1[N+]([O-])=O)=O |
| InChI | InChI=1S/C18H13N5O3/c19-10-11(18(20)24)9-16-17(14-3-1-2-4-15(14)22-16)21-12-5-7-13(8-6-12)23(25)26/h1-9,21-22H,(H2,20,24) |
| InChIK | QHTCUOOYPIJMKF-UHFFFAOYSA-N |
| TotalMolweight | 347.333 |
| Molweight | 347.333 |
| MonoisotopicMass | 347.10184 |
| CLogP | 1.6303 |
| CLogS | -4.934 |
| H Acceptors | 8 |
| H Donors | 3 |
| TotalSurfaceArea | 265.01 |
| Relative PSA | 0.36882 |
| PolarSurfaceArea | 140.52 |
| Druglikeness | -7.2941 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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