1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase ID: 129796
• Molecular Formular: C12H14N2
• Molecular Mass: 186.25296
• Monoisotopic Mass: 186.11569846
• SMILES: CC1NCCc2c1[nH]c1ccccc21
• Canonical SMILES: CC1NCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C12H14N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-5,8,13-14H,6-7H2,1H3
• InChIKey: LPIJOZBIVDCQTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC Systematic name: 1-Methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC Traditional name: tetrahydroharman
• Synonyms: Elaeagnine; Methtryptoline; Tetrahydroharmane; Tetrahydroharman

Database IDs

• CAS Number: 525-40-6
• EC Number: 219-711-4
• PubChem SID: 162224084
• PubChem CID: 91522; 442025
• CHEBI ID: 311872
• Chemspider ID: 82643
• KEGG ID: C09089
• MeSH Name: Tetrahydroharmane
• Wikipedia Title: Tetrahydroharman

CALCULATED PROPERTIES

• Acid pKa: 16.388922
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.0770355
• LogD (pH = 7.4): 0.3116203
• Log P: 2.0068214
• Molar Refractivity: 57.9984 cm^3
• Polarizability: 23.712196 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true