1-benzyl-5-bromo-3-hydroxy-3-[(E)-2-oxo-4-phenylbut-3-enyl]indol-2-one
Formula:C25H20NO3Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-benzyl-5-bromo-3-hydroxy-3-[(E)-2-oxo-4-phenylbut-3-enyl]indol-2-one is a drug-like molecule.
| MolName | 1-benzyl-5-bromo-3-hydroxy-3-[(E)-2-oxo-4-phenylbut-3-enyl]indol-2-one |
| MolecularFormula | C25H20NO3Br |
| Smiles | OC(CC(/C=C/c1ccccc1)=O)(c(cc(cc1)Br)c1N1Cc2ccccc2)C1=O |
| InChI | InChI=1S/C25H20BrNO3/c26-20-12-14-23-22(15-20)25(30,16-21(28)13-11-18-7-3-1-4-8-18)24(29)27(23)17-19-9-5-2-6-10-19/h1-15,30H,16-17H2/t25-/m0/s1 |
| InChIK | BOOUVSJCTZELDA-VWLOTQADSA-N |
| TotalMolweight | 462.342 |
| Molweight | 462.342 |
| MonoisotopicMass | 461.062655 |
| CLogP | 4.5659 |
| CLogS | -5.738 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 314.49 |
| Relative PSA | 0.13587 |
| PolarSurfaceArea | 57.61 |
| Druglikeness | 3.5168 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.53333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon | racemate |
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1 - 1-benzyl-5-bromo-3-hydroxy-3-[(E)-2-oxo-4-phenylbut-3-enyl]indol-2-one | 2 - 1-benzyl-5-bromo-3-hydroxy-3-[(E)-2-oxo-4-phenylbut-3-enyl]indol-2-one
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