1-benzyl-3-hydroxy-3-[(3E,5E)-2-oxo-6-phenylhexa-3,5-dienyl]indol-2-one
Formula:C27H23NO3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-benzyl-3-hydroxy-3-[(3E,5E)-2-oxo-6-phenylhexa-3,5-dienyl]indol-2-one is a drug-like molecule.
| MolName | 1-benzyl-3-hydroxy-3-[(3E,5E)-2-oxo-6-phenylhexa-3,5-dienyl]indol-2-one |
| MolecularFormula | C27H23NO3 |
| Smiles | OC(CC(/C=C/C=C/c1ccccc1)=O)(c(cccc1)c1N1Cc2ccccc2)C1=O |
| InChI | InChI=1S/C27H23NO3/c29-23(16-8-7-13-21-11-3-1-4-12-21)19-27(31)24-17-9-10-18-25(24)28(26(27)30)20-22-14-5-2-6-15-22/h1-18,31H,19-20H2/t27-/m0/s1 |
| InChIK | HUVMWAAOXOSLPD-MHZLTWQESA-N |
| TotalMolweight | 409.484 |
| Molweight | 409.484 |
| MonoisotopicMass | 409.167794 |
| CLogP | 4.4973 |
| CLogS | -5.216 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 322.36 |
| Relative PSA | 0.13255 |
| PolarSurfaceArea | 57.61 |
| Druglikeness | 5.4457 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.58065 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| 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 |
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1 - 1-benzyl-3-hydroxy-3-[(3E,5E)-2-oxo-6-phenylhexa-3,5-dienyl]indol-2-one | 2 - 1-benzyl-3-hydroxy-3-[(3E,5E)-2-oxo-6-phenylhexa-3,5-dienyl]indol-2-one
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