1-benzyl-5-bromo-3-hydroxy-3-[(3E,5E)-2-oxo-6-phenylhexa-3,5-dienyl]indol-2-one
Formula:C27H22NO3Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-benzyl-5-bromo-3-hydroxy-3-[(3E,5E)-2-oxo-6-phenylhexa-3,5-dienyl]indol-2-one is not a drug-like molecule.
| MolName | 1-benzyl-5-bromo-3-hydroxy-3-[(3E,5E)-2-oxo-6-phenylhexa-3,5-dienyl]indol-2-one |
| MolecularFormula | C27H22NO3Br |
| Smiles | OC(CC(/C=C/C=C/c1ccccc1)=O)(c(cc(cc1)Br)c1N1Cc2ccccc2)C1=O |
| InChI | InChI=1S/C27H22BrNO3/c28-22-15-16-25-24(17-22)27(32,26(31)29(25)19-21-12-5-2-6-13-21)18-23(30)14-8-7-11-20-9-3-1-4-10-20/h1-17,32H,18-19H2/t27-/m0/s1 |
| InChIK | MVBJOPFCTMLMEY-MHZLTWQESA-N |
| TotalMolweight | 488.38 |
| Molweight | 488.38 |
| MonoisotopicMass | 487.078305 |
| CLogP | 5.2225 |
| CLogS | -6.05 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 340.99 |
| Relative PSA | 0.12531 |
| PolarSurfaceArea | 57.61 |
| Druglikeness | 3.6557 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.5625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - 1-benzyl-5-bromo-3-hydroxy-3-[(3E,5E)-2-oxo-6-phenylhexa-3,5-dienyl]indol-2-one | 2 - 1-benzyl-5-bromo-3-hydroxy-3-[(3E,5E)-2-oxo-6-phenylhexa-3,5-dienyl]indol-2-one
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