(1R)-2-[(E)-2-(3-bromophenyl)ethenyl]sulfonyl-1-(1H-indol-3-yl)-1H-isoquinoline
Formula:C25H19N2O2BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(1R)-2-[(E)-2-(3-bromophenyl)ethenyl]sulfonyl-1-(1H-indol-3-yl)-1H-isoquinoline is not a drug-like molecule.
| MolName | (1R)-2-[(E)-2-(3-bromophenyl)ethenyl]sulfonyl-1-(1H-indol-3-yl)-1H-isoquinoline |
| MolecularFormula | C25H19N2O2BrS |
| Smiles | O=S(/C=C/c1cccc(Br)c1)(N([C@H]1c2c[nH]c3c2cccc3)C=Cc2c1cccc2)=O |
| InChI | InChI=1S/C25H19BrN2O2S/c26-20-8-5-6-18(16-20)13-15-31(29,30)28-14-12-19-7-1-2-9-21(19)25(28)23-17-27-24-11-4-3-10-22(23)24/h1-17,25,27H/t25-/m1/s1 |
| InChIK | QRDBZAHIGUDXCW-RUZDIDTESA-N |
| TotalMolweight | 491.408 |
| Molweight | 491.408 |
| MonoisotopicMass | 490.035059 |
| CLogP | 5.5101 |
| CLogS | -7.063 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 326.46 |
| Relative PSA | 0.14127 |
| PolarSurfaceArea | 61.55 |
| Druglikeness | -0.30136 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.45161 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 2 |
| Symmetricatoms | 1 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | this enantiomer |
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1 - (1R)-2-[(E)-2-(3-bromophenyl)ethenyl]sulfonyl-1-(1H-indol-3-yl)-1H-isoquinoline | 2 - (1R)-2-[(E)-2-(3-bromophenyl)ethenyl]sulfonyl-1-(1H-indol-3-yl)-1H-isoquinoline
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