(E)-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
Formula:C24H17N4O4Cl
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide |
| MolecularFormula | C24H17N4O4Cl |
| Smiles | N#C/C(/C(NCCc1c[nH]c2c1cccc2)=O)=C\c1ccc(-c(cc2)cc([N+]([O-])=O)c2Cl)o1 |
| InChI | InChI=1S/C24H17ClN4O4/c25-20-7-5-15(12-22(20)29(31)32)23-8-6-18(33-23)11-17(13-26)24(30)27-10-9-16-14-28-21-4-2-1-3-19(16)21/h1-8,11-12,14,28H,9-10H2,(H,27,30) |
| InChIK | LHAOIUZWGKCMJD-UHFFFAOYSA-N |
| TotalMolweight | 460.876 |
| Molweight | 460.876 |
| MonoisotopicMass | 460.093833 |
| CLogP | 3.7905 |
| CLogS | -6.879 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 348.88 |
| Relative PSA | 0.27683 |
| PolarSurfaceArea | 127.64 |
| Druglikeness | -4.9708 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.57576 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 20 |
| Sp3Atoms | 3 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide | 2 - (E)-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
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