1-Methoxyethyl-4,8-dimethoxy-9H-pyrido[3,4-b]indole
PubChem CID: 5316865
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| Compound Synonyms | CHEMBL3400672, VXIBHGSYBDCYKB-UHFFFAOYSA-N, 1-Methoxyethyl-4,8-dimethoxy-9H-pyrido[3,4-b]indole, 4,8-Dimethoxy-1-(2-methoxyethyl)-9H-beta-carboline # |
|---|---|
| Topological Polar Surface Area | 56.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 341.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P18031 |
| Iupac Name | 4,8-dimethoxy-1-(2-methoxyethyl)-9H-pyrido[3,4-b]indole |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C16H18N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VXIBHGSYBDCYKB-UHFFFAOYSA-N |
| Fcsp3 | 0.3125 |
| Logs | -2.309 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.697 |
| Compound Name | 1-Methoxyethyl-4,8-dimethoxy-9H-pyrido[3,4-b]indole |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 286.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.132 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 286.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2616474380952383 |
| Inchi | InChI=1S/C16H18N2O3/c1-19-8-7-11-16-14(13(21-3)9-17-11)10-5-4-6-12(20-2)15(10)18-16/h4-6,9,18H,7-8H2,1-3H3 |
| Smiles | COCCC1=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:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Pallidiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Picrasma Quassioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all