methyl (3aR,8bR)-8b-hydroxy-6-methoxy-3a-methyl-2,3-dihydro-1H-pyrrolo[2,3-b]indole-4-carboxylate
PubChem CID: 137661077
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| Compound Synonyms | CHEMBL4097155 |
|---|---|
| Topological Polar Surface Area | 71.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 418.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl (3aR,8bR)-8b-hydroxy-6-methoxy-3a-methyl-2,3-dihydro-1H-pyrrolo[2,3-b]indole-4-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C14H18N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LXFLDTKITJZVOC-ZIAGYGMSSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.92 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.942 |
| Compound Name | methyl (3aR,8bR)-8b-hydroxy-6-methoxy-3a-methyl-2,3-dihydro-1H-pyrrolo[2,3-b]indole-4-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 278.127 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 278.127 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 278.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8730095999999998 |
| Inchi | InChI=1S/C14H18N2O4/c1-13-14(18,6-7-15-13)10-5-4-9(19-2)8-11(10)16(13)12(17)20-3/h4-5,8,15,18H,6-7H2,1-3H3/t13-,14-/m1/s1 |
| Smiles | C[C@@]12[C@@](CCN1)(C3=C(N2C(=O)OC)C=C(C=C3)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Peganum Harmala (Plant) Rel Props:Source_db:cmaup_ingredients