3-[3-[(Z)-[4-(4-chlorophenyl)piperazin-1-yl]iminomethyl]indol-1-yl]propanenitrile
Formula:C22H22N5Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[3-[(Z)-[4-(4-chlorophenyl)piperazin-1-yl]iminomethyl]indol-1-yl]propanenitrile is a drug-like molecule.
| MolName | 3-[3-[(Z)-[4-(4-chlorophenyl)piperazin-1-yl]iminomethyl]indol-1-yl]propanenitrile |
| MolecularFormula | C22H22N5Cl |
| Smiles | N#CCCn1c(cccc2)c2c(/C=N\N(CC2)CCN2c(cc2)ccc2Cl)c1 |
| InChI | InChI=1S/C22H22ClN5/c23-19-6-8-20(9-7-19)26-12-14-28(15-13-26)25-16-18-17-27(11-3-10-24)22-5-2-1-4-21(18)22/h1-2,4-9,16-17H,3,11-15H2 |
| InChIK | QKQBEZZUIFVCLE-UHFFFAOYSA-N |
| TotalMolweight | 391.905 |
| Molweight | 391.905 |
| MonoisotopicMass | 391.156372 |
| CLogP | 3.8303 |
| CLogS | -4.525 |
| H Acceptors | 5 |
| TotalSurfaceArea | 308.37 |
| Relative PSA | 0.1266 |
| PolarSurfaceArea | 47.56 |
| Druglikeness | -0.42333 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - 3-[3-[(Z)-[4-(4-chlorophenyl)piperazin-1-yl]iminomethyl]indol-1-yl]propanenitrile | 2 - 3-[3-[(Z)-[4-(4-chlorophenyl)piperazin-1-yl]iminomethyl]indol-1-yl]propanenitrile
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