2-[[2-iodo-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]methyl]benzonitrile
Formula:C23H15N2O2I
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
2-[[2-iodo-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]methyl]benzonitrile is a drug-like molecule.
| MolName | 2-[[2-iodo-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]methyl]benzonitrile |
| MolecularFormula | C23H15N2O2I |
| Smiles | N#Cc1c(COc(ccc(/C=C(\c(cccc2)c2N2)/C2=O)c2)c2I)cccc1 |
| InChI | InChI=1S/C23H15IN2O2/c24-20-12-15(11-19-18-7-3-4-8-21(18)26-23(19)27)9-10-22(20)28-14-17-6-2-1-5-16(17)13-25/h1-12H,14H2,(H,26,27) |
| InChIK | IBLWXCJQFYVGNE-UHFFFAOYSA-N |
| TotalMolweight | 478.284 |
| Molweight | 478.284 |
| MonoisotopicMass | 478.017826 |
| CLogP | 3.8865 |
| CLogS | -6.499 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 304.95 |
| Relative PSA | 0.1576 |
| PolarSurfaceArea | 62.12 |
| Druglikeness | -1.343 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Amides | 1 |
| StereoCon |
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1 - 2-[[2-iodo-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]methyl]benzonitrile | 2 - 2-[[2-iodo-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]methyl]benzonitrile
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