1-Ethenyl-4,9-dimethoxypyrido[3,4-b]indole
PubChem CID: 5316876
Connections displayed (default: 10).
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| Compound Synonyms | 4,9-Dimethoxy-1-vinyl-beta-carboline, 1-ethenyl-4,9-dimethoxypyrido[3,4-b]indole, CHEMBL3401842, CHEBI:229014 |
|---|---|
| Topological Polar Surface Area | 36.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 336.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P18031 |
| Iupac Name | 1-ethenyl-4,9-dimethoxypyrido[3,4-b]indole |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C15H14N2O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IOKBUNVDGRBBPU-UHFFFAOYSA-N |
| Fcsp3 | 0.1333333333333333 |
| Logs | -3.715 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.942 |
| Compound Name | 1-Ethenyl-4,9-dimethoxypyrido[3,4-b]indole |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 254.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 254.106 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 254.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9047075894736842 |
| Inchi | InChI=1S/C15H14N2O2/c1-4-11-15-14(13(18-2)9-16-11)10-7-5-6-8-12(10)17(15)19-3/h4-9H,1H2,2-3H3 |
| Smiles | COC1=CN=C(C2=C1C3=CC=CC=C3N2OC)C=C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asarum Heterotropoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Asarum Sieboldii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Celastrus Angulatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Picrasma Quassioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all