N-[(Z)-(1,2-diphenylindol-3-yl)methylideneamino]-2,6-dinitro-4-(trifluoromethyl)aniline
Formula:C28H18N5O4F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
N-[(Z)-(1,2-diphenylindol-3-yl)methylideneamino]-2,6-dinitro-4-(trifluoromethyl)aniline is not a drug-like molecule.
| MolName | N-[(Z)-(1,2-diphenylindol-3-yl)methylideneamino]-2,6-dinitro-4-(trifluoromethyl)aniline |
| MolecularFormula | C28H18N5O4F3 |
| Smiles | [O-][N+](c1cc(C(F)(F)F)cc([N+]([O-])=O)c1N/N=C\c(c1c2cccc1)c(-c1ccccc1)n2-c1ccccc1)=O |
| InChI | InChI=1S/C28H18F3N5O4/c29-28(30,31)19-15-24(35(37)38)26(25(16-19)36(39)40)33-32-17-22-21-13-7-8-14-23(21)34(20-11-5-2-6-12-20)27(22)18-9-3-1-4-10-18/h1-17,33H |
| InChIK | OZIZPRRIMSENSS-UHFFFAOYSA-N |
| TotalMolweight | 545.476 |
| Molweight | 545.476 |
| MonoisotopicMass | 545.131089 |
| CLogP | 7.098 |
| CLogS | -10.439 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 389.36 |
| Relative PSA | 0.2329 |
| PolarSurfaceArea | 120.96 |
| Druglikeness | -8.761 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.4 |
| Fragments | 1 |
| Non HAtoms | 40 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 8 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 27 |
| Sp3Atoms | 4 |
| Symmetricatoms | 11 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - N-[(Z)-(1,2-diphenylindol-3-yl)methylideneamino]-2,6-dinitro-4-(trifluoromethyl)aniline | 2 - N-[(Z)-(1,2-diphenylindol-3-yl)methylideneamino]-2,6-dinitro-4-(trifluoromethyl)aniline
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