N-[(Z)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-4-nitroaniline
Formula:C22H17N4O2F
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-4-nitroaniline is not a drug-like molecule.
| MolName | N-[(Z)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-4-nitroaniline |
| MolecularFormula | C22H17N4O2F |
| Smiles | [O-][N+](c(cc1)ccc1N/N=C\c1cn(Cc(cccc2)c2F)c2c1cccc2)=O |
| InChI | InChI=1S/C22H17FN4O2/c23-21-7-3-1-5-16(21)14-26-15-17(20-6-2-4-8-22(20)26)13-24-25-18-9-11-19(12-10-18)27(28)29/h1-13,15,25H,14H2 |
| InChIK | QUNPHRGMSDRFJU-UHFFFAOYSA-N |
| TotalMolweight | 388.401 |
| Molweight | 388.401 |
| MonoisotopicMass | 388.133554 |
| CLogP | 5.5498 |
| CLogS | -4.901 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 296.58 |
| Relative PSA | 0.20318 |
| PolarSurfaceArea | 75.14 |
| Druglikeness | -2.311 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.58621 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-4-nitroaniline | 2 - N-[(Z)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-4-nitroaniline
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