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

• ChemBase ID: 183302
• Molecular Formular: C15H17ClN2
• Molecular Mass: 260.76188
• Monoisotopic Mass: 260.10802623
• SMILES: [nH]1c2c(c3c1cccc3)c(cnc2C)CCC.Cl
• Canonical SMILES: CCCc1cnc(c2c1c1ccccc1[nH]2)C.Cl
• InChI: InChI=1S/C15H16N2.ClH/c1-3-6-11-9-16-10(2)15-14(11)12-7-4-5-8-13(12)17-15;/h4-5,7-9,17H,3,6H2,1-2H3;1H
• InChIKey: YYACMKWDMVORMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239212
• PubChem CID: 52993302

CALCULATED PROPERTIES

• Acid pKa: 13.595092
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.59142
• LogD (pH = 7.4): 3.3707936
• Log P: 3.4071422
• Molar Refractivity: 70.15 cm^3
• Polarizability: 29.556095 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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