(E)-3-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
Formula:C27H21N4O4Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide is not a drug-like molecule.
| MolName | (E)-3-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide |
| MolecularFormula | C27H21N4O4Br |
| Smiles | N#C/C(/C(NCCc1c[nH]c2c1cccc2)=O)=C\c(cc1)cc(Br)c1OCc(cc1)ccc1[N+]([O-])=O |
| InChI | InChI=1S/C27H21BrN4O4/c28-24-14-19(7-10-26(24)36-17-18-5-8-22(9-6-18)32(34)35)13-21(15-29)27(33)30-12-11-20-16-31-25-4-2-1-3-23(20)25/h1-10,13-14,16,31H,11-12,17H2,(H,30,33) |
| InChIK | JCIYEWZKVQCWMB-UHFFFAOYSA-N |
| TotalMolweight | 545.392 |
| Molweight | 545.392 |
| MonoisotopicMass | 544.074617 |
| CLogP | 4.3189 |
| CLogS | -6.858 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 386.16 |
| Relative PSA | 0.23946 |
| PolarSurfaceArea | 123.73 |
| Druglikeness | -7.9523 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.63889 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 9 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-3-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide | 2 - (E)-3-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
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