1-(2-ethoxyphenyl)-N-(pyridin-3-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase ID: 206873
• Molecular Formular: C26H22N4O2
• Molecular Mass: 422.47848
• Monoisotopic Mass: 422.17427596
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCc1cnccc1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C26H22N4O2/c1-2-32-23-12-6-4-10-19(23)24-25-20(18-9-3-5-11-21(18)29-25)14-22(30-24)26(31)28-16-17-8-7-13-27-15-17/h3-15,29H,2,16H2,1H3,(H,28,31)
• InChIKey: JYTKROSKPQCWTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethoxyphenyl)-N-(pyridin-3-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC Traditional name: 1-(2-ethoxyphenyl)-N-(pyridin-3-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide

Database IDs

• PubChem SID: 164262783
• PubChem CID: 5576661

CALCULATED PROPERTIES

• Acid pKa: 12.195927
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.9998646
• LogD (pH = 7.4): 4.0713735
• Log P: 4.072393
• Molar Refractivity: 123.3501 cm^3
• Polarizability: 50.960163 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds