6-methoxy-1-(3-methoxy-4-propoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole hydrochloride

• ChemBase ID: 188679
• Molecular Formular: C22H27ClN2O3
• Molecular Mass: 402.91438
• Monoisotopic Mass: 402.17102041
• SMILES: c12[nH]c3c(c1CCNC2c1cc(c(cc1)OCCC)OC)cc(cc3)OC.Cl
• Canonical SMILES: CCCOc1ccc(cc1OC)C1NCCc2c1[nH]c1c2cc(cc1)OC.Cl
• InChI: InChI=1S/C22H26N2O3.ClH/c1-4-11-27-19-8-5-14(12-20(19)26-3)21-22-16(9-10-23-21)17-13-15(25-2)6-7-18(17)24-22;/h5-8,12-13,21,23-24H,4,9-11H2,1-3H3;1H
• InChIKey: SWXNPUNXAKHCHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-1-(3-methoxy-4-propoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole hydrochloride
• IUPAC Traditional name: 6-methoxy-1-(3-methoxy-4-propoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole hydrochloride

Database IDs

• PubChem SID: 164244589
• PubChem CID: 17368273

CALCULATED PROPERTIES

• Acid pKa: 16.555193
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2076681
• LogD (pH = 7.4): 2.9383986
• Log P: 3.780803
• Molar Refractivity: 106.5246 cm^3
• Polarizability: 42.619804 Å^3
• Polar Surface Area: 55.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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