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

• ChemBase ID: 208921
• Molecular Formular: C23H23N3O3
• Molecular Mass: 389.44702
• Monoisotopic Mass: 389.17394161
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)OC)C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)c1nc(c2ccc(cc2)OC)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C23H23N3O3/c1-28-13-5-12-24-23(27)20-14-18-17-6-3-4-7-19(17)25-22(18)21(26-20)15-8-10-16(29-2)11-9-15/h3-4,6-11,14,25H,5,12-13H2,1-2H3,(H,24,27)
• InChIKey: HERGBFCRRVKTSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264831
• PubChem CID: 5582516

CALCULATED PROPERTIES

• Acid pKa: 12.41309
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.221762
• LogD (pH = 7.4): 3.2217648
• Log P: 3.2217686
• Molar Refractivity: 112.0547 cm^3
• Polarizability: 46.59325 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds