2-{[4-cyclopropyl-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(1H-indol-3-yl)ethan-1-one
Chemical Structure Depiction of
2-{[4-cyclopropyl-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(1H-indol-3-yl)ethan-1-one
2-{[4-cyclopropyl-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(1H-indol-3-yl)ethan-1-one
Compound characteristics
| Compound ID: | J031-1756 |
| Compound Name: | 2-{[4-cyclopropyl-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(1H-indol-3-yl)ethan-1-one |
| Molecular Weight: | 446.53 |
| Molecular Formula: | C24 H22 N4 O3 S |
| Smiles: | C1COc2ccc(cc2OC1)c1nnc(n1C1CC1)SCC(c1c[nH]c2ccccc12)=O |
| Stereo: | ACHIRAL |
| logP: | 4.1135 |
| logD: | 4.1135 |
| logSw: | -4.2847 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 64.148 |
| InChI Key: | YGYUQNNEPBSYJN-UHFFFAOYSA-N |