[(E)-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-ylidene]amino] 4-chlorobutanoate
Formula:C20H16N2O3ClF3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
[(E)-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-ylidene]amino] 4-chlorobutanoate is a drug-like molecule.
| MolName | [(E)-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-ylidene]amino] 4-chlorobutanoate |
| MolecularFormula | C20H16N2O3ClF3 |
| Smiles | O=C(CCCCl)O/N=C(\c(cccc1)c1N1Cc2cc(C(F)(F)F)ccc2)/C1=O |
| InChI | InChI=1S/C20H16ClF3N2O3/c21-10-4-9-17(27)29-25-18-15-7-1-2-8-16(15)26(19(18)28)12-13-5-3-6-14(11-13)20(22,23)24/h1-3,5-8,11H,4,9-10,12H2 |
| InChIK | AXRARPIABFNERU-UHFFFAOYSA-N |
| TotalMolweight | 424.805 |
| Molweight | 424.805 |
| MonoisotopicMass | 424.080154 |
| CLogP | 4.8623 |
| CLogS | -5.867 |
| H Acceptors | 5 |
| TotalSurfaceArea | 298.21 |
| Relative PSA | 0.17149 |
| PolarSurfaceArea | 58.97 |
| Druglikeness | -13.235 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.55172 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon |
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1 - [(E)-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-ylidene]amino] 4-chlorobutanoate | 2 - [(E)-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-ylidene]amino] 4-chlorobutanoate
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