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

• ChemBase ID: 187869
• Molecular Formular: C19H20N2O2
• Molecular Mass: 308.3743
• Monoisotopic Mass: 308.15247789
• SMILES: c12[nH]c3c(c1CCNC2c1c(cc(cc1)OC)OC)cccc3
• Canonical SMILES: COc1ccc(c(c1)OC)C1NCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C19H20N2O2/c1-22-12-7-8-15(17(11-12)23-2)18-19-14(9-10-20-18)13-5-3-4-6-16(13)21-19/h3-8,11,18,20-21H,9-10H2,1-2H3
• InChIKey: SSLNFDGKAGXRFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243779
• PubChem CID: 3670531

CALCULATED PROPERTIES

• Acid pKa: 16.277584
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8850038
• LogD (pH = 7.4): 2.5764945
• Log P: 3.059144
• Molar Refractivity: 90.7888 cm^3
• Polarizability: 36.43762 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