1-(2,5-dimethoxyphenyl)-N-(3-methoxypropyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase ID: 210923
• Molecular Formular: C24H25N3O4
• Molecular Mass: 419.473
• Monoisotopic Mass: 419.1845063
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCCCOC)c1c(ccc(c1)OC)OC
• Canonical SMILES: COCCCNC(=O)c1nc(c2cc(OC)ccc2OC)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C24H25N3O4/c1-29-12-6-11-25-24(28)20-14-17-16-7-4-5-8-19(16)26-22(17)23(27-20)18-13-15(30-2)9-10-21(18)31-3/h4-5,7-10,13-14,26H,6,11-12H2,1-3H3,(H,25,28)
• InChIKey: LPIBOEOECJTQLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-dimethoxyphenyl)-N-(3-methoxypropyl)-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC Traditional name: 1-(2,5-dimethoxyphenyl)-N-(3-methoxypropyl)-9H-pyrido[3,4-b]indole-3-carboxamide

Database IDs

• PubChem SID: 164266833
• PubChem CID: 5580292

CALCULATED PROPERTIES

• Acid pKa: 12.164646
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.0640965
• LogD (pH = 7.4): 3.0640907
• Log P: 3.0640974
• Molar Refractivity: 118.5179 cm^3
• Polarizability: 49.081963 Å^3
• Polar Surface Area: 85.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds