1-(1H-indol-3-yl)-2-{[5-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one
Chemical Structure Depiction of
1-(1H-indol-3-yl)-2-{[5-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one
1-(1H-indol-3-yl)-2-{[5-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one
Compound characteristics
| Compound ID: | J031-0313 |
| Compound Name: | 1-(1H-indol-3-yl)-2-{[5-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one |
| Molecular Weight: | 450.52 |
| Molecular Formula: | C23 H22 N4 O4 S |
| Smiles: | Cn1c(c2cc3c(cc2OC)OCCCO3)nnc1SCC(c1c[nH]c2ccccc12)=O |
| Stereo: | ACHIRAL |
| logP: | 3.1891 |
| logD: | 3.1891 |
| logSw: | -3.4312 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 71.953 |
| InChI Key: | AMERNZULVWHLNJ-UHFFFAOYSA-N |