4-[1-(4-ethoxy-3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]morpholine

• ChemBase ID: 204045
• Molecular Formular: C25H25N3O4
• Molecular Mass: 431.4837
• Monoisotopic Mass: 431.1845063
• SMILES: c12c(cc(nc2c2cc(c(cc2)OCC)OC)C(=O)N2CCOCC2)c2c([nH]1)cccc2
• Canonical SMILES: CCOc1ccc(cc1OC)c1nc(cc2c1[nH]c1c2cccc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C25H25N3O4/c1-3-32-21-9-8-16(14-22(21)30-2)23-24-18(17-6-4-5-7-19(17)26-24)15-20(27-23)25(29)28-10-12-31-13-11-28/h4-9,14-15,26H,3,10-13H2,1-2H3
• InChIKey: UNRPCIDBQPOCOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(4-ethoxy-3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]morpholine
• IUPAC Traditional name: 4-[1-(4-ethoxy-3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]morpholine

Database IDs

• PubChem SID: 164259955
• PubChem CID: 5574625

CALCULATED PROPERTIES

• Acid pKa: 12.362721
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.413092
• LogD (pH = 7.4): 3.4130924
• Log P: 3.4130967
• Molar Refractivity: 121.3288 cm^3
• Polarizability: 50.184155 Å^3
• Polar Surface Area: 76.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds