(3S)-3-ethyl-3-methoxy-1H-indol-2-one
PubChem CID: 163078767
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 38.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 241.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-3-ethyl-3-methoxy-1H-indol-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C11H13NO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ICBZGIGZAFEKFH-NSHDSACASA-N |
| Fcsp3 | 0.3636363636363636 |
| Logs | -3.04 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.953 |
| Compound Name | (3S)-3-ethyl-3-methoxy-1H-indol-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 191.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 191.095 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 191.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.344768857142857 |
| Inchi | InChI=1S/C11H13NO2/c1-3-11(14-2)8-6-4-5-7-9(8)12-10(11)13/h4-7H,3H2,1-2H3,(H,12,13)/t11-/m0/s1 |
| Smiles | CC[C@@]1(C2=CC=CC=C2NC1=O)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Umbrosum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Allium Ampeloprasum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Artemisia Iwayomogi (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Drimia Altissima (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Helenium Amarum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Scutellaria Viscidula (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Senecio Retrorsus (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients