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

• ChemBase ID: 207326
• Molecular Formular: C24H23N3O4
• Molecular Mass: 417.45712
• Monoisotopic Mass: 417.16885623
• SMILES: c12c(nc(C(=O)N3CCOCC3)cc1c1c([nH]2)cccc1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1cccc(c1OC)c1nc(cc2c1[nH]c1c2cccc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C24H23N3O4/c1-29-20-9-5-7-16(23(20)30-2)21-22-17(15-6-3-4-8-18(15)25-22)14-19(26-21)24(28)27-10-12-31-13-11-27/h3-9,14,25H,10-13H2,1-2H3
• InChIKey: YVNQHIFOBCITNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263236
• PubChem CID: 5577143

CALCULATED PROPERTIES

• Acid pKa: 12.148479
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.056288
• LogD (pH = 7.4): 3.0562818
• Log P: 3.0562887
• Molar Refractivity: 116.5802 cm^3
• Polarizability: 48.345512 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