(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
Formula:C27H21N2O4F
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione |
| MolecularFormula | C27H21N2O4F |
| Smiles | O/C(/c(cc1)ccc1F)=C(\C(c(cc1)ccc1O)N(CCc1c[nH]c2c1cccc2)C1=O)/C1=O |
| InChI | InChI=1S/C27H21FN2O4/c28-19-9-5-17(6-10-19)25(32)23-24(16-7-11-20(31)12-8-16)30(27(34)26(23)33)14-13-18-15-29-22-4-2-1-3-21(18)22/h1-12,15,24,29,31-32H,13-14H2/t24-/m1/s1 |
| InChIK | HJOSRTZYEYKYPF-XMMPIXPASA-N |
| TotalMolweight | 456.472 |
| Molweight | 456.472 |
| MonoisotopicMass | 456.148536 |
| CLogP | 3.5818 |
| CLogS | -4.126 |
| H Acceptors | 6 |
| H Donors | 3 |
| TotalSurfaceArea | 331.24 |
| Relative PSA | 0.21078 |
| PolarSurfaceArea | 93.63 |
| Druglikeness | -0.2799 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.47059 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | racemate |
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1 - (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione | 2 - (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2,3-dione
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