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

• ChemBase ID: 15228
• Molecular Formular: C14H14N2O3
• Molecular Mass: 258.27256
• Monoisotopic Mass: 258.10044232
• SMILES: c12c([nH]c3c1cccc3)CN(C(C2)C(=O)O)C(=O)C
• Canonical SMILES: OC(=O)C1Cc2c(CN1C(=O)C)[nH]c1c2cccc1
• InChI: InChI=1S/C14H14N2O3/c1-8(17)16-7-12-10(6-13(16)14(18)19)9-4-2-3-5-11(9)15-12/h2-5,13,15H,6-7H2,1H3,(H,18,19)
• InChIKey: RSOYXYPGWILLRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00836231
• PubChem SID: 160978535
• PubChem CID: 3153600

CALCULATED PROPERTIES

• Acid pKa: 4.0093827
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6103492
• LogD (pH = 7.4): -2.2635365
• Log P: 0.89012814
• Molar Refractivity: 68.9754 cm^3
• Polarizability: 27.563147 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