2-(2-methylpropyl)-1-oxo-1H,2H,9H-pyrido[3,4-b]indole-4-carboxylic acid

• ChemBase ID: 34870
• Molecular Formular: C16H16N2O3
• Molecular Mass: 284.30984
• Monoisotopic Mass: 284.11609238
• SMILES: c1(c2c(c(=O)n(c1)CC(C)C)[nH]c1c2cccc1)C(=O)O
• Canonical SMILES: CC(Cn1cc(C(=O)O)c2c(c1=O)[nH]c1c2cccc1)C
• InChI: InChI=1S/C16H16N2O3/c1-9(2)7-18-8-11(16(20)21)13-10-5-3-4-6-12(10)17-14(13)15(18)19/h3-6,8-9,17H,7H2,1-2H3,(H,20,21)
• InChIKey: MPLWQOCTIXHBTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylpropyl)-1-oxo-1H,2H,9H-pyrido[3,4-b]indole-4-carboxylic acid
• IUPAC Traditional name: 2-(2-methylpropyl)-1-oxo-9H-pyrido[3,4-b]indole-4-carboxylic acid
• Synonyms: 2-Isobutyl-1-oxo-2,9-dihydro-1H-beta-carboline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03828561
• PubChem SID: 160998177
• PubChem CID: 4126374

CALCULATED PROPERTIES

• Acid pKa: 3.7152674
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5180034
• LogD (pH = 7.4): -0.99719733
• Log P: 2.3020592
• Molar Refractivity: 79.0399 cm^3
• Polarizability: 30.86749 Å^3
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false