5-Bromo-8-Methoxy-1-Methyl-Beta-Carboline
PubChem CID: 42638980
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| Compound Synonyms | 5-bromo-8-methoxy-1-methyl-beta-carboline, CHEBI:65524, 5-bromo-8-methoxy-1-methyl-9H-beta-carboline, 5-bromo-8-methoxy-1-methyl-9H-pyrido(3,4-b)indole, 5-bromo-8-methoxy-1-methyl-9H-pyrido[3,4-b]indole, CHEMBL540307, 5-Bromo-8-methoxy-1-methyl-b-carboline, 5-Bromo-8-methoxy-1-methyl-I2-carboline, Q27133973 |
|---|---|
| Topological Polar Surface Area | 37.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 289.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-bromo-8-methoxy-1-methyl-9H-pyrido[3,4-b]indole |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C13H11BrN2O |
| Prediction Swissadme | 0.0 |
| Inchi Key | OVNRKQHNHZRXHF-UHFFFAOYSA-N |
| Fcsp3 | 0.1538461538461538 |
| Logs | -4.165 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.147 |
| Compound Name | 5-Bromo-8-Methoxy-1-Methyl-Beta-Carboline |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 290.005 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 290.005 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 291.14 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.2743999529411765 |
| Inchi | InChI=1S/C13H11BrN2O/c1-7-12-8(5-6-15-7)11-9(14)3-4-10(17-2)13(11)16-12/h3-6,16H,1-2H3 |
| Smiles | CC1=NC=CC2=C1NC3=C(C=CC(=C23)Br)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chaenomeles Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Neorautanenia Mitis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all