methyl (3S,3aR,7aS)-7a-ethenyl-3-(1H-indol-2-yl)-6-methyl-3a,4,5,7-tetrahydro-2H-furo[2,3-c]pyridine-3-carboxylate
PubChem CID: 14286086
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| Topological Polar Surface Area | 54.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 553.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (3S,3aR,7aS)-7a-ethenyl-3-(1H-indol-2-yl)-6-methyl-3a,4,5,7-tetrahydro-2H-furo[2,3-c]pyridine-3-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C20H24N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DRYXIMTVLUTZDF-DBVUQKKJSA-N |
| Fcsp3 | 0.45 |
| Logs | -3.19 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.549 |
| Compound Name | methyl (3S,3aR,7aS)-7a-ethenyl-3-(1H-indol-2-yl)-6-methyl-3a,4,5,7-tetrahydro-2H-furo[2,3-c]pyridine-3-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 340.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.179 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 340.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3894225999999996 |
| Inchi | InChI=1S/C20H24N2O3/c1-4-19-12-22(2)10-9-16(19)20(13-25-19,18(23)24-3)17-11-14-7-5-6-8-15(14)21-17/h4-8,11,16,21H,1,9-10,12-13H2,2-3H3/t16-,19+,20-/m0/s1 |
| Smiles | CN1CC[C@H]2[C@@](C1)(OC[C@]2(C3=CC4=CC=CC=C4N3)C(=O)OC)C=C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Plumbago Indica (Plant) Rel Props:Source_db:cmaup_ingredients