1-benzyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole hydrochloride

• ChemBase ID: 223418
• Molecular Formular: C18H19ClN2
• Molecular Mass: 298.80986
• Monoisotopic Mass: 298.1236763
• SMILES: c12[nH]c3c(c1CCNC2Cc1ccccc1)cccc3.Cl
• Canonical SMILES: c1ccc(cc1)CC1NCCc2c1[nH]c1c2cccc1.Cl
• InChI: InChI=1S/C18H18N2.ClH/c1-2-6-13(7-3-1)12-17-18-15(10-11-19-17)14-8-4-5-9-16(14)20-18;/h1-9,17,19-20H,10-12H2;1H
• InChIKey: QMKQCMSYVQABHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279328
• PubChem CID: 19807237

CALCULATED PROPERTIES

• Acid pKa: 16.375704
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.5555078
• LogD (pH = 7.4): 1.8886398
• Log P: 3.6631477
• Molar Refractivity: 82.6174 cm^3
• Polarizability: 33.27708 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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