(4E)-4-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
Formula:C25H18N4O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4E)-4-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione is a drug-like molecule.
| MolName | (4E)-4-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione |
| MolecularFormula | C25H18N4O4 |
| Smiles | [O-][N+](c1ccc(Cn2c(cccc3)c3c(/C=C(\C(NN3c4ccccc4)=O)/C3=O)c2)cc1)=O |
| InChI | InChI=1S/C25H18N4O4/c30-24-22(25(31)28(26-24)19-6-2-1-3-7-19)14-18-16-27(23-9-5-4-8-21(18)23)15-17-10-12-20(13-11-17)29(32)33/h1-14,16H,15H2,(H,26,30) |
| InChIK | BLXOFAJPWVBGGZ-UHFFFAOYSA-N |
| TotalMolweight | 438.442 |
| Molweight | 438.442 |
| MonoisotopicMass | 438.132806 |
| CLogP | 1.9517 |
| CLogS | -4.328 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 322.48 |
| Relative PSA | 0.24305 |
| PolarSurfaceArea | 100.16 |
| Druglikeness | 0.20427 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.54545 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (4E)-4-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione | 2 - (4E)-4-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
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