6-methoxy-3-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-one

• ChemBase ID: 185579
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: c12c(c3c([nH]1)ccc(c3)OC)CC(NC2=O)C
• Canonical SMILES: COc1ccc2c(c1)c1CC(C)NC(=O)c1[nH]2
• InChI: InChI=1S/C13H14N2O2/c1-7-5-10-9-6-8(17-2)3-4-11(9)15-12(10)13(16)14-7/h3-4,6-7,15H,5H2,1-2H3,(H,14,16)
• InChIKey: GIIZQNARHBSDFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-3-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-one
• IUPAC Traditional name: 6-methoxy-3-methyl-2H,3H,4H,9H-pyrido[3,4-b]indol-1-one

Database IDs

• PubChem SID: 164241489
• PubChem CID: 3138590

CALCULATED PROPERTIES

• Acid pKa: 12.447569
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3651174
• LogD (pH = 7.4): 1.3651141
• Log P: 1.3651175
• Molar Refractivity: 65.1887 cm^3
• Polarizability: 25.6793 Å^3
• Polar Surface Area: 54.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds