8-methoxy-2-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indole

• ChemBase ID: 35511
• Molecular Formular: C13H16N2O
• Molecular Mass: 216.27894
• Monoisotopic Mass: 216.12626314
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C
• Canonical SMILES: COc1ccc2c(c1)c1CN(C)CCc1[nH]2
• InChI: InChI=1S/C13H16N2O/c1-15-6-5-13-11(8-15)10-7-9(16-2)3-4-12(10)14-13/h3-4,7,14H,5-6,8H2,1-2H3
• InChIKey: DFBGAQRXYSMOMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-2-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indole
• IUPAC Traditional name: 8-methoxy-2-methyl-1H,3H,4H,5H-pyrido[4,3-b]indole
• Synonyms: 8-Methoxy-2-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

Database IDs

• MDL Number: MFCD03267259
• PubChem SID: 160998818
• PubChem CID: 599484

CALCULATED PROPERTIES

• Acid pKa: 16.239767
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.105033465
• LogD (pH = 7.4): 1.3784715
• Log P: 1.5869215
• Molar Refractivity: 65.4479 cm^3
• Polarizability: 26.171318 Å^3
• Polar Surface Area: 28.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds