5-amino-3-[(Z)-1-cyano-2-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
Formula:C24H18N6OCl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
5-amino-3-[(Z)-1-cyano-2-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is a drug-like molecule.
| MolName | 5-amino-3-[(Z)-1-cyano-2-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile |
| MolecularFormula | C24H18N6OCl2 |
| Smiles | Nc(n(CCO)nc1/C(/C#N)=C/c2cn(Cc(cc3)cc(Cl)c3Cl)c3c2cccc3)c1C#N |
| InChI | InChI=1S/C24H18Cl2N6O/c25-20-6-5-15(9-21(20)26)13-31-14-17(18-3-1-2-4-22(18)31)10-16(11-27)23-19(12-28)24(29)32(30-23)7-8-33/h1-6,9-10,14,33H,7-8,13,29H2 |
| InChIK | IHTBSCQEYNBFGP-UHFFFAOYSA-N |
| TotalMolweight | 477.354 |
| Molweight | 477.354 |
| MonoisotopicMass | 476.091913 |
| CLogP | 3.0296 |
| CLogS | -5.742 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 359.66 |
| Relative PSA | 0.22299 |
| PolarSurfaceArea | 116.58 |
| Druglikeness | -0.011117 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.51515 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 20 |
| Sp3Atoms | 5 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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1 - 5-amino-3-[(Z)-1-cyano-2-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile | 2 - 5-amino-3-[(Z)-1-cyano-2-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
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