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

• ChemBase ID: 182345
• Molecular Formular: C15H19ClN2
• Molecular Mass: 262.77776
• Monoisotopic Mass: 262.1236763
• SMILES: c12[nH]c3c(c1CCN=C2CCCC)cccc3.Cl
• Canonical SMILES: CCCCC1=NCCc2c1[nH]c1c2cccc1.Cl
• InChI: InChI=1S/C15H18N2.ClH/c1-2-3-7-14-15-12(9-10-16-14)11-6-4-5-8-13(11)17-15;/h4-6,8,17H,2-3,7,9-10H2,1H3;1H
• InChIKey: WDHBZENVTIQGJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238255
• PubChem CID: 52993239

CALCULATED PROPERTIES

• Acid pKa: 15.009904
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0266461
• LogD (pH = 7.4): 3.3021727
• Log P: 3.4155557
• Molar Refractivity: 71.5171 cm^3
• Polarizability: 28.425005 Å^3
• Polar Surface Area: 28.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds