(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
Formula:C22H19N3O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide |
| MolecularFormula | C22H19N3O3 |
| Smiles | N#C/C(/C(NCCc1c[nH]c2c1cccc2)=O)=C\c(cc1)cc2c1OCCO2 |
| InChI | InChI=1S/C22H19N3O3/c23-13-17(11-15-5-6-20-21(12-15)28-10-9-27-20)22(26)24-8-7-16-14-25-19-4-2-1-3-18(16)19/h1-6,11-12,14,25H,7-10H2,(H,24,26) |
| InChIK | VSYPURZQGRIPHY-UHFFFAOYSA-N |
| TotalMolweight | 373.411 |
| Molweight | 373.411 |
| MonoisotopicMass | 373.142642 |
| CLogP | 3.146 |
| CLogS | -4.405 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 294.36 |
| Relative PSA | 0.24477 |
| PolarSurfaceArea | 87.14 |
| Druglikeness | -8.0361 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.60714 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 6 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - (E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide | 2 - (E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
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