2'-(1-hydroxyethyl)-4'-methylspiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2-one
PubChem CID: 5318191
Connections displayed (default: 10).
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| Topological Polar Surface Area | 61.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 640.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2'-(1-hydroxyethyl)-4'-methylspiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C20H24N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JDFOFHZAWHYLEB-UHFFFAOYSA-N |
| Fcsp3 | 0.65 |
| Logs | -3.2 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.29 |
| Compound Name | 2'-(1-hydroxyethyl)-4'-methylspiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2-one |
| 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 | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7300226000000003 |
| Inchi | InChI=1S/C20H24N2O3/c1-10(23)19-9-22(2)16-11-8-25-15(7-13(11)19)20(17(16)19)12-5-3-4-6-14(12)21-18(20)24/h3-6,10-11,13,15-17,23H,7-9H2,1-2H3,(H,21,24) |
| Smiles | CC(C12CN(C3C1C4(C5CC2C3CO5)C6=CC=CC=C6NC4=O)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Agallochum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gelsemium Elegans (Plant) Rel Props:Source_db:cmaup_ingredients