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

• ChemBase ID: 182164
• Molecular Formular: C21H30N2O2
• Molecular Mass: 342.4751
• Monoisotopic Mass: 342.23072821
• SMILES: c12c([nH]c3c1cccc3)C(NC(C2)C(=O)O)CCCCCCCCC
• Canonical SMILES: CCCCCCCCCC1NC(Cc2c1[nH]c1c2cccc1)C(=O)O
• InChI: InChI=1S/C21H30N2O2/c1-2-3-4-5-6-7-8-13-18-20-16(14-19(22-18)21(24)25)15-11-9-10-12-17(15)23-20/h9-12,18-19,22-23H,2-8,13-14H2,1H3,(H,24,25)
• InChIKey: CXNATEZOVVRARQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nonyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• IUPAC Traditional name: 1-nonyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

Database IDs

• PubChem SID: 164238074
• PubChem CID: 3089152

CALCULATED PROPERTIES

• Acid pKa: 2.0775814
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.8616674
• LogD (pH = 7.4): 2.8563588
• Log P: 2.8616095
• Molar Refractivity: 100.5593 cm^3
• Polarizability: 40.805347 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds