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

• ChemBase ID: 207185
• Molecular Formular: C24H25N3O4
• Molecular Mass: 419.473
• Monoisotopic Mass: 419.1845063
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(c(cc1)OCC)OC)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nc(c2ccc(c(c2)OC)OCC)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C24H25N3O4/c1-3-31-20-10-9-15(13-21(20)30-2)22-23-17(16-7-4-5-8-18(16)26-23)14-19(27-22)24(29)25-11-6-12-28/h4-5,7-10,13-14,26,28H,3,6,11-12H2,1-2H3,(H,25,29)
• InChIKey: PFBJXPPMQCGGHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263095
• PubChem CID: 5576893

CALCULATED PROPERTIES

• Acid pKa: 12.382215
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.7777734
• LogD (pH = 7.4): 2.7777748
• Log P: 2.7777789
• Molar Refractivity: 118.5153 cm^3
• Polarizability: 49.00158 Å^3
• Polar Surface Area: 96.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds