(1S)-1-(1H-indol-3-yl)-2-[(E)-2-(4-nitrophenyl)ethenyl]sulfonyl-1H-isoquinoline
Formula:C25H19N3O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(1S)-1-(1H-indol-3-yl)-2-[(E)-2-(4-nitrophenyl)ethenyl]sulfonyl-1H-isoquinoline is a drug-like molecule.
| MolName | (1S)-1-(1H-indol-3-yl)-2-[(E)-2-(4-nitrophenyl)ethenyl]sulfonyl-1H-isoquinoline |
| MolecularFormula | C25H19N3O4S |
| Smiles | [O-][N+](c1ccc(/C=C/S(N([C@@H]2c3c[nH]c4c3cccc4)C=Cc3c2cccc3)(=O)=O)cc1)=O |
| InChI | InChI=1S/C25H19N3O4S/c29-28(30)20-11-9-18(10-12-20)14-16-33(31,32)27-15-13-19-5-1-2-6-21(19)25(27)23-17-26-24-8-4-3-7-22(23)24/h1-17,25-26H/t25-/m0/s1 |
| InChIK | QSNWOOJBMWJETN-VWLOTQADSA-N |
| TotalMolweight | 457.509 |
| Molweight | 457.509 |
| MonoisotopicMass | 457.109627 |
| CLogP | 3.8633 |
| CLogS | -6.689 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 331.5 |
| Relative PSA | 0.23089 |
| PolarSurfaceArea | 107.37 |
| Druglikeness | -7.2283 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.48485 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 3 |
| Symmetricatoms | 3 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
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1 - (1S)-1-(1H-indol-3-yl)-2-[(E)-2-(4-nitrophenyl)ethenyl]sulfonyl-1H-isoquinoline | 2 - (1S)-1-(1H-indol-3-yl)-2-[(E)-2-(4-nitrophenyl)ethenyl]sulfonyl-1H-isoquinoline
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