2-ethoxy-4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenol

• ChemBase ID: 187940
• Molecular Formular: C19H20N2O2
• Molecular Mass: 308.3743
• Monoisotopic Mass: 308.15247789
• SMILES: c12[nH]c3c(c1CCNC2c1cc(c(cc1)O)OCC)cccc3
• Canonical SMILES: CCOc1cc(ccc1O)C1NCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C19H20N2O2/c1-2-23-17-11-12(7-8-16(17)22)18-19-14(9-10-20-18)13-5-3-4-6-15(13)21-19/h3-8,11,18,20-22H,2,9-10H2,1H3
• InChIKey: LJSUVYWGJOWVJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenol
• IUPAC Traditional name: 2-ethoxy-4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenol

Database IDs

• PubChem SID: 164243850
• PubChem CID: 3730425

CALCULATED PROPERTIES

• Acid pKa: 9.914829
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.70826334
• LogD (pH = 7.4): 2.4385316
• Log P: 3.1603858
• Molar Refractivity: 91.0551 cm^3
• Polarizability: 36.36427 Å^3
• Polar Surface Area: 57.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds