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

• ChemBase ID: 29993
• Molecular Formular: C15H16N2O3
• Molecular Mass: 272.29914
• Monoisotopic Mass: 272.11609238
• SMILES: c12c(CC(N(C2C)C(=O)C)C(=O)O)c2c([nH]1)cccc2
• Canonical SMILES: OC(=O)C1Cc2c(C(N1C(=O)C)C)[nH]c1c2cccc1
• InChI: InChI=1S/C15H16N2O3/c1-8-14-11(10-5-3-4-6-12(10)16-14)7-13(15(19)20)17(8)9(2)18/h3-6,8,13,16H,7H2,1-2H3,(H,19,20)
• InChIKey: OSXCHCJGSVTSSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetyl-1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• IUPAC Traditional name: 2-acetyl-1-methyl-1H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• Synonyms: 2-Acetyl-1-methyl-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid

Database IDs

• MDL Number: MFCD00428701
• PubChem SID: 160993300
• PubChem CID: 3089153

CALCULATED PROPERTIES

• Acid pKa: 4.061928
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.14342344
• LogD (pH = 7.4): -1.8157783
• Log P: 1.3067032
• Molar Refractivity: 73.3942 cm^3
• Polarizability: 29.402948 Å^3
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false