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

• ChemBase ID: 205804
• Molecular Formular: C24H23N3O3
• Molecular Mass: 401.45772
• Monoisotopic Mass: 401.17394161
• SMILES: c12c(nc(C(=O)N3CCOCC3)cc1c1c([nH]2)cccc1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(cc2c1[nH]c1c2cccc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C24H23N3O3/c1-2-30-21-10-6-4-8-17(21)22-23-18(16-7-3-5-9-19(16)25-23)15-20(26-22)24(28)27-11-13-29-14-12-27/h3-10,15,25H,2,11-14H2,1H3
• InChIKey: PUEOYDJEVSIMAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261714
• PubChem CID: 5576106

CALCULATED PROPERTIES

• Acid pKa: 12.179688
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.570767
• LogD (pH = 7.4): 3.5707617
• Log P: 3.5707679
• Molar Refractivity: 114.8656 cm^3
• Polarizability: 47.705265 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds