(E)-3-[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
Formula:C25H24N3O3Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide |
| MolecularFormula | C25H24N3O3Cl |
| Smiles | N#C/C(/C(NCC1OCCC1)=O)=C\c1cn(CCOc(cccc2)c2Cl)c2c1cccc2 |
| InChI | InChI=1S/C25H24ClN3O3/c26-22-8-2-4-10-24(22)32-13-11-29-17-19(21-7-1-3-9-23(21)29)14-18(15-27)25(30)28-16-20-6-5-12-31-20/h1-4,7-10,14,17,20H,5-6,11-13,16H2,(H,28,30)/t20-/m1/s1 |
| InChIK | JVEGPGLMYWFXSW-HXUWFJFHSA-N |
| TotalMolweight | 449.937 |
| Molweight | 449.937 |
| MonoisotopicMass | 449.150619 |
| CLogP | 3.6323 |
| CLogS | -4.827 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 349.43 |
| Relative PSA | 0.18582 |
| PolarSurfaceArea | 76.28 |
| Druglikeness | -0.86464 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | twice activated DB |
| Shape Index | 0.5625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 9 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | racemate |
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1 - (E)-3-[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide | 2 - (E)-3-[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
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