2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(1-methyl-1H-indol-3-yl)ethan-1-one
Chemical Structure Depiction of
2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(1-methyl-1H-indol-3-yl)ethan-1-one
2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(1-methyl-1H-indol-3-yl)ethan-1-one
Compound characteristics
| Compound ID: | J031-0009 |
| Compound Name: | 2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(1-methyl-1H-indol-3-yl)ethan-1-one |
| Molecular Weight: | 434.52 |
| Molecular Formula: | C23 H22 N4 O3 S |
| Smiles: | Cn1cc(C(CSc2nnc(c3ccc4c(c3)OCCCO4)n2C)=O)c2ccccc12 |
| Stereo: | ACHIRAL |
| logP: | 3.2319 |
| logD: | 3.2318 |
| logSw: | -3.36 |
| Hydrogen bond acceptors count: | 7 |
| Polar surface area: | 57.011 |
| InChI Key: | SGANBCOQRNXOIN-UHFFFAOYSA-N |