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

• ChemBase ID: 204240
• Molecular Formular: C24H23N3O4
• Molecular Mass: 417.45712
• Monoisotopic Mass: 417.16885623
• SMILES: c12c(cc(nc2c2cc(c(cc2)OC)OC)C(=O)N2CCOCC2)c2c([nH]1)cccc2
• Canonical SMILES: COc1cc(ccc1OC)c1nc(cc2c1[nH]c1c2cccc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C24H23N3O4/c1-29-20-8-7-15(13-21(20)30-2)22-23-17(16-5-3-4-6-18(16)25-23)14-19(26-22)24(28)27-9-11-31-12-10-27/h3-8,13-14,25H,9-12H2,1-2H3
• InChIKey: OBHYDVQGMOJCOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260150
• PubChem CID: 5574768

CALCULATED PROPERTIES

• Acid pKa: 12.363153
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.056284
• LogD (pH = 7.4): 3.0562844
• Log P: 3.0562887
• Molar Refractivity: 116.5802 cm^3
• Polarizability: 48.338306 Å^3
• Polar Surface Area: 76.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds