6-methoxy-1-methyl-9H-pyrido[3,4-b]indole
PubChem CID: 5376026
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| Compound Synonyms | 6-Methoxyharman, 3589-72-8, 6-methoxy-1-methyl-9H-pyrido[3,4-b]indole, Isoharmine, 6-Methoxyharmane, Coharmine, 6-Methoxy-1-methyl-9H-pyrido(3,4-b)indole, 9H-Pyrido(3,4-b)indole, 6-methoxy-1-methyl-, 6-Methoxy Harman, CHEMBL278193, 48GQI7H930, NSC-92536, NSC92536, Oprea1_024115, SCHEMBL5035404, DTXSID40189449, XYYVPBBISSKKQB-UHFFFAOYSA-N, BDBM50132122, AKOS037651093, 6-Methoxy-1-methyl-9H-beta-carboline, .beta.-Carboline, 6-methoxy-1-methyl-, 6-Methoxy-1-methyl-9H-beta-carboline #, CS-15875, DS-009456, CS-0062557, D72284, Q15426262 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCCC12 |
| Np Classifier Class | Carboline alkaloids |
| Deep Smiles | COcccccc6)cccncc6[nH]9))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Harmala alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1CNCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 258.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P47898, Q00535, P24941, P06276, P22303 |
| Iupac Name | 6-methoxy-1-methyl-9H-pyrido[3,4-b]indole |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H12N2O |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)[nH]c1cnccc12 |
| Inchi Key | XYYVPBBISSKKQB-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 6-methoxyharman |
| Esol Class | Soluble |
| Functional Groups | cOC, c[nH]c, cnc |
| Compound Name | 6-methoxy-1-methyl-9H-pyrido[3,4-b]indole |
| Exact Mass | 212.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 212.095 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 212.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H12N2O/c1-8-13-10(5-6-14-8)11-7-9(16-2)3-4-12(11)15-13/h3-7,15H,1-2H3 |
| Smiles | CC1=NC=CC2=C1NC3=C2C=C(C=C3)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
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