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

• ChemBase ID: 12541
• Molecular Formular: C16H18N2O3
• Molecular Mass: 286.32572
• Monoisotopic Mass: 286.13174245
• SMILES: C1(N(C(Cc2c3ccccc3[nH]c12)C(=O)O)C(=O)C)(C)C
• Canonical SMILES: OC(=O)C1Cc2c3ccccc3[nH]c2C(N1C(=O)C)(C)C
• InChI: InChI=1S/C16H18N2O3/c1-9(19)18-13(15(20)21)8-11-10-6-4-5-7-12(10)17-14(11)16(18,2)3/h4-7,13,17H,8H2,1-3H3,(H,20,21)
• InChIKey: JOMSVTQPEFGELV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00589820
• PubChem SID: 160975848
• PubChem CID: 326788

CALCULATED PROPERTIES

• Acid pKa: 4.1092467
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.18235525
• LogD (pH = 7.4): -1.505826
• Log P: 1.5872798
• Molar Refractivity: 78.0324 cm^3
• Polarizability: 31.243475 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