6-(benzyloxy)-1-(3,4-dimethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase ID: 190152
• Molecular Formular: C26H26N2O3
• Molecular Mass: 414.49624
• Monoisotopic Mass: 414.1943427
• SMILES: c12[nH]c3c(c1CCNC2c1cc(c(cc1)OC)OC)cc(OCc1ccccc1)cc3
• Canonical SMILES: COc1cc(ccc1OC)C1NCCc2c1[nH]c1c2cc(cc1)OCc1ccccc1
• InChI: InChI=1S/C26H26N2O3/c1-29-23-11-8-18(14-24(23)30-2)25-26-20(12-13-27-25)21-15-19(9-10-22(21)28-26)31-16-17-6-4-3-5-7-17/h3-11,14-15,25,27-28H,12-13,16H2,1-2H3
• InChIKey: JEFOPNKBVLVYKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246062
• PubChem CID: 3888038

CALCULATED PROPERTIES

• Acid pKa: 16.540323
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0521069
• LogD (pH = 7.4): 3.782775
• Log P: 4.6259456
• Molar Refractivity: 121.8646 cm^3
• Polarizability: 48.550793 Å^3
• Polar Surface Area: 55.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds