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

• ChemBase ID: 187889
• Molecular Formular: C20H22N2O
• Molecular Mass: 306.40148
• Monoisotopic Mass: 306.17321333
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C20H22N2O/c1-2-23-16-9-7-15(8-10-16)13-22-12-11-18-17-5-3-4-6-19(17)21-20(18)14-22/h3-10,21H,2,11-14H2,1H3
• InChIKey: QTXQKUNJVNTGPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243799
• PubChem CID: 792187

CALCULATED PROPERTIES

• Acid pKa: 16.44792
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8117597
• LogD (pH = 7.4): 3.8395953
• Log P: 3.896904
• Molar Refractivity: 94.6987 cm^3
• Polarizability: 37.658134 Å^3
• Polar Surface Area: 28.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds