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

• ChemBase ID: 180980
• Molecular Formular: C18H24N2O
• Molecular Mass: 284.39596
• Monoisotopic Mass: 284.1888634
• SMILES: c12c(c3c([nH]1)cccc3)CC(NC2CCCCCC)C=O
• Canonical SMILES: CCCCCCC1NC(C=O)Cc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C18H24N2O/c1-2-3-4-5-10-17-18-15(11-13(12-21)19-17)14-8-6-7-9-16(14)20-18/h6-9,12-13,17,19-20H,2-5,10-11H2,1H3
• InChIKey: GDSXNVOMSMPSPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164236890
• PubChem CID: 3752465

CALCULATED PROPERTIES

• Acid pKa: 15.267817
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9973189
• LogD (pH = 7.4): 3.561022
• Log P: 3.8389416
• Molar Refractivity: 85.8309 cm^3
• Polarizability: 34.876938 Å^3
• Polar Surface Area: 44.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds