2-{[5-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(2-methyl-1H-indol-3-yl)ethan-1-one
Chemical Structure Depiction of
2-{[5-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(2-methyl-1H-indol-3-yl)ethan-1-one
2-{[5-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(2-methyl-1H-indol-3-yl)ethan-1-one
Compound characteristics
| Compound ID: | J031-0315 |
| Compound Name: | 2-{[5-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(2-methyl-1H-indol-3-yl)ethan-1-one |
| Molecular Weight: | 464.54 |
| Molecular Formula: | C24 H24 N4 O4 S |
| Smiles: | Cc1c(C(CSc2nnc(c3cc4c(cc3OC)OCCCO4)n2C)=O)c2ccccc2[nH]1 |
| Stereo: | ACHIRAL |
| logP: | 3.2229 |
| logD: | 3.2229 |
| logSw: | -3.6029 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 72.008 |
| InChI Key: | GEWSSHIOTXYUEF-UHFFFAOYSA-N |