(E)-2-cyano-3-[1-(2-cyanoethyl)indol-3-yl]-N-(4-nitrophenyl)prop-2-enamide
Formula:C21H15N5O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-3-[1-(2-cyanoethyl)indol-3-yl]-N-(4-nitrophenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-3-[1-(2-cyanoethyl)indol-3-yl]-N-(4-nitrophenyl)prop-2-enamide |
| MolecularFormula | C21H15N5O3 |
| Smiles | N#CCCn1c(cccc2)c2c(/C=C(/C(Nc(cc2)ccc2[N+]([O-])=O)=O)\C#N)c1 |
| InChI | InChI=1S/C21H15N5O3/c22-10-3-11-25-14-16(19-4-1-2-5-20(19)25)12-15(13-23)21(27)24-17-6-8-18(9-7-17)26(28)29/h1-2,4-9,12,14H,3,11H2,(H,24,27) |
| InChIK | ZVJREEWWSRAHPO-UHFFFAOYSA-N |
| TotalMolweight | 385.382 |
| Molweight | 385.382 |
| MonoisotopicMass | 385.11749 |
| CLogP | 2.1949 |
| CLogS | -4.841 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 305.35 |
| Relative PSA | 0.29117 |
| PolarSurfaceArea | 127.43 |
| Druglikeness | -7.968 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.58621 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-2-cyano-3-[1-(2-cyanoethyl)indol-3-yl]-N-(4-nitrophenyl)prop-2-enamide | 2 - (E)-2-cyano-3-[1-(2-cyanoethyl)indol-3-yl]-N-(4-nitrophenyl)prop-2-enamide
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