N-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
Formula:C27H19N4O2F3
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
N-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline is not a drug-like molecule.
| MolName | N-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline |
| MolecularFormula | C27H19N4O2F3 |
| Smiles | [O-][N+](c(cc(C(F)(F)F)cc1)c1N/N=C\c1cn(Cc2cccc3ccccc23)c2c1cccc2)=O |
| InChI | InChI=1S/C27H19F3N4O2/c28-27(29,30)21-12-13-24(26(14-21)34(35)36)32-31-15-20-17-33(25-11-4-3-10-23(20)25)16-19-8-5-7-18-6-1-2-9-22(18)19/h1-15,17,32H,16H2 |
| InChIK | YRRORSFOFBFOQR-UHFFFAOYSA-N |
| TotalMolweight | 488.468 |
| Molweight | 488.468 |
| MonoisotopicMass | 488.14601 |
| CLogP | 7.4917 |
| CLogS | -6.971 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 354.29 |
| Relative PSA | 0.17009 |
| PolarSurfaceArea | 75.14 |
| Druglikeness | -8.161 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 25 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline | 2 - N-[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
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