[(3aR,6S,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-yl] acetate
PubChem CID: 162955022
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| Topological Polar Surface Area | 48.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 494.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(3aR,6S,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C19H25NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WHOJRLJBHMLZLA-MNEFBYGVSA-N |
| Fcsp3 | 0.5263157894736842 |
| Logs | -2.968 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.432 |
| Compound Name | [(3aR,6S,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 331.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 331.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 331.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5389544000000006 |
| Inchi | InChI=1S/C19H25NO4/c1-13(21)24-15-7-8-19(9-10-20(2)18(19)12-15)14-5-6-16(22-3)17(11-14)23-4/h5-8,11,15,18H,9-10,12H2,1-4H3/t15-,18+,19+/m1/s1 |
| Smiles | CC(=O)O[C@H]1C[C@H]2[C@](CCN2C)(C=C1)C3=CC(=C(C=C3)OC)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Piper Trichostachyon (Plant) Rel Props:Source_db:cmaup_ingredients