2-(1H-Indol-3-yl)ethyl acetate
PubChem CID: 588705
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| Compound Synonyms | 2-(1H-Indol-3-yl)ethyl acetate, 13137-14-9, 3-(2-Acetoxyethyl)-1H-indole, Indolyl-3-ethanol acetate, 1H-Indole-3-ethanol, acetate (ester), 1H-Indole-3-ethanol acetate, Compound NP-022875, ISUPSL100252, SCHEMBL6706832, CHEBI:225722, KAWBLROQFPLJEU-UHFFFAOYSA-N, 2-(1H-Indol-3-yl)ethyl acetate #, AKOS040736013, 3-?(2-?Acetoxyethyl)?-?1H-?indole, AS-84712, E77788 |
|---|---|
| Topological Polar Surface Area | 42.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 230.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(1H-indol-3-yl)ethyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C12H13NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KAWBLROQFPLJEU-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Logs | -2.356 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.095 |
| Compound Name | 2-(1H-Indol-3-yl)ethyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 203.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 203.095 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 203.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8739941999999994 |
| Inchi | InChI=1S/C12H13NO2/c1-9(14)15-7-6-10-8-13-12-5-3-2-4-11(10)12/h2-5,8,13H,6-7H2,1H3 |
| Smiles | CC(=O)OCCC1=CNC2=CC=CC=C21 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Lemmoni (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Achillea Pratensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Alcea Nudiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Anaphalis Margaritacea (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Arum Montanum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Boronia Lanceolata (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Campanula Pendula (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Capparis Angulata (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Carissa Spinarum (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Chloranthus Holostegius (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Cinnamomum Pedunculatum (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Clerodendrum Infortunatum (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Corydalis Crystallina (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Dysosma Pleiantha (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Eucalyptus Campanulata (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Euphorbia Cattimandoo (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Hemiphragma Heterophyllum (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Klaseopsis Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Lasianthus Wallichii (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Lomandra Hastilis (Plant) Rel Props:Source_db:cmaup_ingredients - 22. Outgoing r'ship
FOUND_INto/from Mercurialis Leiocarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 23. Outgoing r'ship
FOUND_INto/from Neolitsea Sericea (Plant) Rel Props:Source_db:cmaup_ingredients - 24. Outgoing r'ship
FOUND_INto/from Ochradenus Baccatus (Plant) Rel Props:Source_db:cmaup_ingredients - 25. Outgoing r'ship
FOUND_INto/from Plantago Ovata (Plant) Rel Props:Source_db:cmaup_ingredients - 26. Outgoing r'ship
FOUND_INto/from Podocarpus Sellowii (Plant) Rel Props:Source_db:cmaup_ingredients - 27. Outgoing r'ship
FOUND_INto/from Primula Denticulata (Plant) Rel Props:Source_db:cmaup_ingredients - 28. Outgoing r'ship
FOUND_INto/from Rubus Foliolosus (Plant) Rel Props:Source_db:cmaup_ingredients - 29. Outgoing r'ship
FOUND_INto/from Spinacia Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients - 30. Outgoing r'ship
FOUND_INto/from Teucrium Cossonii (Plant) Rel Props:Source_db:cmaup_ingredients - 31. Outgoing r'ship
FOUND_INto/from Thuja Dolabrata (Plant) Rel Props:Source_db:cmaup_ingredients - 32. Outgoing r'ship
FOUND_INto/from Turnera Ulmifolia (Plant) Rel Props:Source_db:cmaup_ingredients