(1S,2R,6S,7R)-4-[(Z)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
Formula:C25H20N3O2Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(1S,2R,6S,7R)-4-[(Z)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is a drug-like molecule.
| MolName | (1S,2R,6S,7R)-4-[(Z)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione |
| MolecularFormula | C25H20N3O2Cl |
| Smiles | O=C([C@H]([C@@H]1C=C[C@H]2C1)[C@H]2C1=O)N1/N=C\c1cn(Cc(cccc2)c2Cl)c2c1cccc2 |
| InChI | InChI=1S/C25H20ClN3O2/c26-20-7-3-1-5-17(20)13-28-14-18(19-6-2-4-8-21(19)28)12-27-29-24(30)22-15-9-10-16(11-15)23(22)25(29)31/h1-10,12,14-16,22-23H,11,13H2/t15-,16-,22-,23+/m0/s1 |
| InChIK | DAPMSDRZMYYKSJ-PCNTZYQVSA-N |
| TotalMolweight | 429.906 |
| Molweight | 429.906 |
| MonoisotopicMass | 429.124404 |
| CLogP | 3.8742 |
| CLogS | -4.982 |
| H Acceptors | 5 |
| TotalSurfaceArea | 306.32 |
| Relative PSA | 0.15673 |
| PolarSurfaceArea | 54.67 |
| Druglikeness | 6.0076 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | low |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.48387 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 4 |
| Rotatable Bond | 4 |
| Rings Closures | 6 |
| Small Rings | 7 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 6 |
| Aromatic Nitrogens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (1S,2R,6S,7R)-4-[(Z)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione | 2 - (1S,2R,6S,7R)-4-[(Z)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
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