1-[3-methoxy-4-(propan-2-yloxy)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole hydrochloride

• ChemBase ID: 189982
• Molecular Formular: C21H25ClN2O2
• Molecular Mass: 372.8884
• Monoisotopic Mass: 372.16045573
• SMILES: c12[nH]c3c(c1CCNC2c1cc(c(OC(C)C)cc1)OC)cccc3.Cl
• Canonical SMILES: COc1cc(ccc1OC(C)C)C1NCCc2c1[nH]c1c2cccc1.Cl
• InChI: InChI=1S/C21H24N2O2.ClH/c1-13(2)25-18-9-8-14(12-19(18)24-3)20-21-16(10-11-22-20)15-6-4-5-7-17(15)23-21;/h4-9,12-13,20,22-23H,10-11H2,1-3H3;1H
• InChIKey: ZSNTZKOMPNWECT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-methoxy-4-(propan-2-yloxy)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole hydrochloride
• IUPAC Traditional name: 1-(4-isopropoxy-3-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole hydrochloride

Database IDs

• PubChem SID: 164245892
• PubChem CID: 16189484

CALCULATED PROPERTIES

• Acid pKa: 16.279589
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2780123
• LogD (pH = 7.4): 3.0101967
• Log P: 3.832527
• Molar Refractivity: 99.9562 cm^3
• Polarizability: 40.13148 Å^3
• Polar Surface Area: 46.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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