1-octyl-3H,4H,9H-pyrido[3,4-b]indole hydrochloride

• ChemBase ID: 184135
• Molecular Formular: C19H27ClN2
• Molecular Mass: 318.88408
• Monoisotopic Mass: 318.18627655
• SMILES: c12[nH]c3c(c1CCN=C2CCCCCCCC)cccc3.Cl
• Canonical SMILES: CCCCCCCCC1=NCCc2c1[nH]c1c2cccc1.Cl
• InChI: InChI=1S/C19H26N2.ClH/c1-2-3-4-5-6-7-12-18-19-16(13-14-20-18)15-10-8-9-11-17(15)21-19;/h8-11,21H,2-7,12-14H2,1H3;1H
• InChIKey: JTFMJMKPDDAEHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-octyl-3H,4H,9H-pyrido[3,4-b]indole hydrochloride
• IUPAC Traditional name: 1-octyl-3H,4H,9H-pyrido[3,4-b]indole hydrochloride

Database IDs

• PubChem SID: 164240045
• PubChem CID: 24747688

CALCULATED PROPERTIES

• Acid pKa: 15.009902
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7157307
• LogD (pH = 7.4): 5.0571027
• Log P: 5.1938305
• Molar Refractivity: 89.9211 cm^3
• Polarizability: 35.813053 Å^3
• Polar Surface Area: 28.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds