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

• ChemBase ID: 205960
• Molecular Formular: C23H21N3O3
• Molecular Mass: 387.43114
• Monoisotopic Mass: 387.15829155
• SMILES: c12c(nc(C(=O)N3CCOCC3)cc1c1c([nH]2)cccc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc(cc2c1[nH]c1c2cccc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C23H21N3O3/c1-28-20-9-5-3-7-16(20)21-22-17(15-6-2-4-8-18(15)24-22)14-19(25-21)23(27)26-10-12-29-13-11-26/h2-9,14,24H,10-13H2,1H3
• InChIKey: SWIMMYLYLUVUKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261870
• PubChem CID: 5582125

CALCULATED PROPERTIES

• Acid pKa: 12.180493
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.213959
• LogD (pH = 7.4): 3.2139537
• Log P: 3.21396
• Molar Refractivity: 110.117 cm^3
• Polarizability: 45.858654 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds