| MolName | (5E)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione |
| MolecularFormula | C26H17N3O3ClF |
| Smiles | O=C(/C(/C(N1c2cc(F)ccc2)=O)=C\c2cn(Cc(cc3)ccc3Cl)c3c2cccc3)NC1=O |
| InChI | InChI=1S/C26H17ClFN3O3/c27-18-10-8-16(9-11-18)14-30-15-17(21-6-1-2-7-23(21)30)12-22-24(32)29-26(34)31(25(22)33)20-5-3-4-19(28)13-20/h1-13,15H,14H2,(H,29,32,34) |
| InChIK | WALRFKXSRHEOTG-UHFFFAOYSA-N |
| TotalMolweight | 473.89 |
| Molweight | 473.89 |
| MonoisotopicMass | 473.094247 |
| CLogP | 4.3919 |
| CLogS | -5.915 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 338.33 |
| Relative PSA | 0.1803 |
| PolarSurfaceArea | 71.41 |
| Druglikeness | 4.2572 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Amides | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - (5E)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione | 2 - (5E)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione