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

• ChemBase ID: 206892
• Molecular Formular: C28H25N3O2
• Molecular Mass: 435.517
• Monoisotopic Mass: 435.19467706
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCCc1ccccc1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C28H25N3O2/c1-2-33-25-15-9-7-13-21(25)26-27-22(20-12-6-8-14-23(20)30-27)18-24(31-26)28(32)29-17-16-19-10-4-3-5-11-19/h3-15,18,30H,2,16-17H2,1H3,(H,29,32)
• InChIKey: HTVHIDINRZSGQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262802
• PubChem CID: 5576686

CALCULATED PROPERTIES

• Acid pKa: 12.199199
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.578726
• LogD (pH = 7.4): 5.5787206
• Log P: 5.578727
• Molar Refractivity: 130.262 cm^3
• Polarizability: 53.761684 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds