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

• ChemBase ID: 205008
• Molecular Formular: C23H21N3O3
• Molecular Mass: 387.43114
• Monoisotopic Mass: 387.15829155
• SMILES: c12c(cc(nc2c2cc(OC)ccc2)C(=O)N2CCOCC2)c2c([nH]1)cccc2
• Canonical SMILES: COc1cccc(c1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C23H21N3O3/c1-28-16-6-4-5-15(13-16)21-22-18(17-7-2-3-8-19(17)24-22)14-20(25-21)23(27)26-9-11-29-12-10-26/h2-8,13-14,24H,9-12H2,1H3
• InChIKey: UYKIHJKXQMODHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260918
• PubChem CID: 5575498

CALCULATED PROPERTIES

• Acid pKa: 12.326794
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.213956
• LogD (pH = 7.4): 3.2139554
• Log P: 3.21396
• Molar Refractivity: 110.117 cm^3
• Polarizability: 45.854664 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds