1-benzyl-5-bromo-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxyindol-2-one
Formula:C23H18NO4Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
1-benzyl-5-bromo-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxyindol-2-one is a drug-like molecule.
| MolName | 1-benzyl-5-bromo-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxyindol-2-one |
| MolecularFormula | C23H18NO4Br |
| Smiles | OC(CC(/C=C/c1ccco1)=O)(c(cc(cc1)Br)c1N1Cc2ccccc2)C1=O |
| InChI | InChI=1S/C23H18BrNO4/c24-17-8-11-21-20(13-17)23(28,14-18(26)9-10-19-7-4-12-29-19)22(27)25(21)15-16-5-2-1-3-6-16/h1-13,28H,14-15H2/t23-/m0/s1 |
| InChIK | XDJQCEQZEYHXHE-QHCPKHFHSA-N |
| TotalMolweight | 452.303 |
| Molweight | 452.303 |
| MonoisotopicMass | 451.04192 |
| CLogP | 3.7546 |
| CLogS | -5.42 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 304.18 |
| Relative PSA | 0.18686 |
| PolarSurfaceArea | 70.75 |
| Druglikeness | 3.5876 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.51724 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon | racemate |
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1 - 1-benzyl-5-bromo-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxyindol-2-one | 2 - 1-benzyl-5-bromo-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxyindol-2-one
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