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

• ChemBase ID: 187033
• Molecular Formular: C19H20N2O2
• Molecular Mass: 308.3743
• Monoisotopic Mass: 308.15247789
• SMILES: c12[nH]c3c(c1CCNC2c1c(c(OC)ccc1)OC)cccc3
• Canonical SMILES: COc1c(OC)cccc1C1NCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C19H20N2O2/c1-22-16-9-5-7-14(19(16)23-2)17-18-13(10-11-20-17)12-6-3-4-8-15(12)21-18/h3-9,17,20-21H,10-11H2,1-2H3
• InChIKey: YQAZPQFCMIGDDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242943
• PubChem CID: 3771422

CALCULATED PROPERTIES

• Acid pKa: 16.27755
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.92764384
• LogD (pH = 7.4): 2.607246
• Log P: 3.059144
• Molar Refractivity: 90.7888 cm^3
• Polarizability: 36.439228 Å^3
• Polar Surface Area: 46.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds