1-Ethyl-4,8-dimethoxy-beta-carboline
PubChem CID: 5317243
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| Compound Synonyms | 1-Ethyl-4,8-dimethoxy-beta-carboline, SCHEMBL9207810, InChI=1/C15H16N2O2/c1-4-10-15-13(12(19-3)8-16-10)9-6-5-7-11(18-2)14(9)17-15/h5-8,17H,4H2,1-3H |
|---|---|
| Topological Polar Surface Area | 47.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 313.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-ethyl-4,8-dimethoxy-9H-pyrido[3,4-b]indole |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C15H16N2O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RSECXOGKRPREIU-UHFFFAOYSA-N |
| Fcsp3 | 0.2666666666666666 |
| Logs | -3.166 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.116 |
| Compound Name | 1-Ethyl-4,8-dimethoxy-beta-carboline |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 256.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 256.121 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 256.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6841067894736836 |
| Inchi | InChI=1S/C15H16N2O2/c1-4-10-15-13(12(19-3)8-16-10)9-6-5-7-11(18-2)14(9)17-15/h5-8,17H,4H2,1-3H3 |
| Smiles | CCC1=NC=C(C2=C1NC3=C2C=CC=C3OC)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Angulatus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Crataegus Pinnatifida (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Picrasma Quassioides (Plant) Rel Props:Source_db:cmaup_ingredients