(3aR,7aS)-3a-(3,4-dimethoxyphenyl)-6-oxo-2,3,7,7a-tetrahydroindole-1-carbaldehyde
PubChem CID: 162886985
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| Topological Polar Surface Area | 55.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 477.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3aR,7aS)-3a-(3,4-dimethoxyphenyl)-6-oxo-2,3,7,7a-tetrahydroindole-1-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C17H19NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ILQADYOJXHFMOW-IRXDYDNUSA-N |
| Fcsp3 | 0.4117647058823529 |
| Logs | -3.455 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.004 |
| Compound Name | (3aR,7aS)-3a-(3,4-dimethoxyphenyl)-6-oxo-2,3,7,7a-tetrahydroindole-1-carbaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 301.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 301.131 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 301.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6856385818181816 |
| Inchi | InChI=1S/C17H19NO4/c1-21-14-4-3-12(9-15(14)22-2)17-6-5-13(20)10-16(17)18(11-19)8-7-17/h3-6,9,11,16H,7-8,10H2,1-2H3/t16-,17-/m0/s1 |
| Smiles | COC1=C(C=C(C=C1)[C@]23CCN([C@H]2CC(=O)C=C3)C=O)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