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

• ChemBase ID: 187865
• Molecular Formular: C34H34N2O3
• Molecular Mass: 518.64536
• Monoisotopic Mass: 518.25694296
• SMILES: c12[nH]c3c(c1CCNC2c1cc(COc2c(cccc2C)C)c(cc1)OC)cc(OCc1ccccc1)cc3
• Canonical SMILES: COc1ccc(cc1COc1c(C)cccc1C)C1NCCc2c1[nH]c1c2cc(cc1)OCc1ccccc1
• InChI: InChI=1S/C34H34N2O3/c1-22-8-7-9-23(2)34(22)39-21-26-18-25(12-15-31(26)37-3)32-33-28(16-17-35-32)29-19-27(13-14-30(29)36-33)38-20-24-10-5-4-6-11-24/h4-15,18-19,32,35-36H,16-17,20-21H2,1-3H3
• InChIKey: JVXGDZNXWZNKSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243775
• PubChem CID: 4529737

CALCULATED PROPERTIES

• Acid pKa: 16.540352
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.739513
• LogD (pH = 7.4): 6.4620714
• Log P: 7.3772616
• Molar Refractivity: 156.5596 cm^3
• Polarizability: 61.711426 Å^3
• Polar Surface Area: 55.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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