8-ethoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indole

• ChemBase ID: 30756
• Molecular Formular: C13H16N2O
• Molecular Mass: 216.27894
• Monoisotopic Mass: 216.12626314
• SMILES: c12c([nH]c3c1cc(cc3)OCC)CCNC2
• Canonical SMILES: CCOc1ccc2c(c1)c1CNCCc1[nH]2
• InChI: InChI=1S/C13H16N2O/c1-2-16-9-3-4-12-10(7-9)11-8-14-6-5-13(11)15-12/h3-4,7,14-15H,2,5-6,8H2,1H3
• InChIKey: MQVSQAVRUZMEJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-ethoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indole
• IUPAC Traditional name: 8-ethoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indole
• Synonyms: 8-Ethoxy-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

Database IDs

• MDL Number: MFCD07364686
• PubChem SID: 160994063
• PubChem CID: 4777842

CALCULATED PROPERTIES

• Acid pKa: 16.238247
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6011978
• LogD (pH = 7.4): -0.45210916
• Log P: 1.5606815
• Molar Refractivity: 64.9018 cm^3
• Polarizability: 26.171215 Å^3
• Polar Surface Area: 37.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false