1-methyl-3H,4H,9H-pyrido(3,4-b)indole
PubChem CID: 160510
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| Compound Synonyms | Harmalan, 525-41-7, 1-methyl-3H,4H,9H-pyrido[3,4-b]indole, harmalane, 1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole, 1-Methyl-4,9-dihydro-3H-beta-carboline, 1-Methyl-3,4-dihydro-beta-carboline, CHEMBL295234, 4,9-Dihydro-1-methyl-3H-Pyrido(3,4-b)indole, Dihydroharman, 1-methyl-3H,4H,9H-pyrido(3,4-b)indole, 4,9-Dihydro-1-methyl-3H-pyrido[3,4-b]indole, 1-methyl-3,4-dihydro-2H-pyrido[3,4-b]indole, harman e, 3,4-dihydroharman, harmalan (dihydroharman), Oprea1_558389, MLS001048999, SCHEMBL141724, SCHEMBL4986696, DTXSID80966938, BJRYQXFFBCGJRM-UHFFFAOYSA-N, CHEBI:168077, REGID_for_CID_5316718, HMS2270L19, HMS3561H09, AAA52541, EX-A9803, BDBM50136493, STL564766, AKOS006282713, HS-4240, HY-W194842, NCGC00245167-01, NCGC00245167-02, DA-53843, PD119393, SMR000387013, 1-Methyl-3,4-dihydro-2H-.beta.-carboline, CS-0257555, 3,4-Dihydro-1-methyl-2H-Pyrido[3,4-b]indole, EN300-6738068, 2H-Pyrido[3,4-b]indole, 3,4-dihydro-1-methyl-, 3H-Pyrido(3,4-b)indole, 4,9-dihydro-1-methyl-, AP-122/04408061, 4,9-Dihydro-1-methyl-3H-pyrido[3,4-b]indole, 9CI, Z1198723409, 833-620-2 |
|---|---|
| Topological Polar Surface Area | 28.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 259.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole |
| Prediction Hob | 1.0 |
| Class | Harmala alkaloids |
| Target Id | NPT292, NPT1784, NPT294, NPT1785, NPT1791, NPT48, NPT51, NPT59, NPT226 |
| Xlogp | 2.1 |
| Superclass | Alkaloids and derivatives |
| Molecular Formula | C12H12N2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CWOYLIJQLSNRRN-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Logs | -2.798 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Logd | 2.327 |
| Synonyms | 1-Methyl-3,4-dihydro-beta-carboline, 1-Methyl-4,9-dihydro-3H-beta-carboline, 3,4-Dihydro-1-methyl-2H-pyrido[3,4-b]indole, 4,9-Dihydro-1-methyl-3H-pyrido(3,4-b)indole, 4,9-Dihydro-1-methyl-3H-pyrido[3,4-b]indole, 9ci, Dihydroharman |
| Compound Name | 1-methyl-3H,4H,9H-pyrido(3,4-b)indole |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 184.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 184.1 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 184.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -2.781014685714286 |
| Inchi | InChI=1S/C12H12N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-5,14H,6-7H2,1H3 |
| Smiles | CC1=NCCC2=C1NC3=CC=CC=C23 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Harmala alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Elaeagnus Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients