(E)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]-3-phenyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
Formula:C26H25N5O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]-3-phenyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]-3-phenyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile |
| MolecularFormula | C26H25N5O2 |
| Smiles | N#C/C(/c1nnc2n1CCCCC2)=C(/c1ccccc1)\OCC(N(CC1)c2c1cccc2)=O |
| InChI | InChI=1S/C26H25N5O2/c27-17-21(26-29-28-23-13-5-2-8-15-31(23)26)25(20-10-3-1-4-11-20)33-18-24(32)30-16-14-19-9-6-7-12-22(19)30/h1,3-4,6-7,9-12H,2,5,8,13-16,18H2 |
| InChIK | DUOFNIFUXJCFQL-UHFFFAOYSA-N |
| TotalMolweight | 439.518 |
| Molweight | 439.518 |
| MonoisotopicMass | 439.200825 |
| CLogP | 3.8135 |
| CLogS | -2.934 |
| H Acceptors | 7 |
| TotalSurfaceArea | 345.26 |
| Relative PSA | 0.19973 |
| PolarSurfaceArea | 84.04 |
| Druglikeness | -5.0923 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.45455 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 9 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 3 |
| StereoCon |
Click to Load Molecule:
1 - (E)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]-3-phenyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile | 2 - (E)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]-3-phenyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
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