5-bromo-N-[(Z)-[1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide
Formula:C25H17N4O4Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
5-bromo-N-[(Z)-[1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide is not a drug-like molecule.
| MolName | 5-bromo-N-[(Z)-[1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide |
| MolecularFormula | C25H17N4O4Br |
| Smiles | [O-][N+](c1ccc(Cn2c(cccc3)c3c(/C=N\NC(c3cc(cc(cc4)Br)c4o3)=O)c2)cc1)=O |
| InChI | InChI=1S/C25H17BrN4O4/c26-19-7-10-23-17(11-19)12-24(34-23)25(31)28-27-13-18-15-29(22-4-2-1-3-21(18)22)14-16-5-8-20(9-6-16)30(32)33/h1-13,15H,14H2,(H,28,31) |
| InChIK | UDYQDUNHKCXSFR-UHFFFAOYSA-N |
| TotalMolweight | 517.338 |
| Molweight | 517.338 |
| MonoisotopicMass | 516.043317 |
| CLogP | 5.0405 |
| CLogS | -7.176 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 350.9 |
| Relative PSA | 0.2491 |
| PolarSurfaceArea | 105.35 |
| Druglikeness | -0.61432 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.58824 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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