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

• ChemBase ID: 182649
• Molecular Formular: C18H24N2O2
• Molecular Mass: 300.39536
• Monoisotopic Mass: 300.18377802
• SMILES: c12c([nH]c3c1cccc3)C(NC(C2)C(=O)O)CCCCCC
• Canonical SMILES: CCCCCCC1NC(Cc2c1[nH]c1c2cccc1)C(=O)O
• InChI: InChI=1S/C18H24N2O2/c1-2-3-4-5-10-15-17-13(11-16(19-15)18(21)22)12-8-6-7-9-14(12)20-17/h6-9,15-16,19-20H,2-5,10-11H2,1H3,(H,21,22)
• InChIKey: YKZYZRBKXDEHFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238559
• PubChem CID: 2829100

CALCULATED PROPERTIES

• Acid pKa: 2.0775814
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.5279614
• LogD (pH = 7.4): 1.5226527
• Log P: 1.5279036
• Molar Refractivity: 86.7563 cm^3
• Polarizability: 35.268265 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (3:2)
• Classification: Rare Derivatives of Natural Compounds