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

• ChemBase ID: 206701
• Molecular Formular: C32H32N4O2
• Molecular Mass: 504.62208
• Monoisotopic Mass: 504.25252628
• SMILES: c12c(nc(C(=O)NC3CCN(Cc4ccccc4)CC3)cc1c1c([nH]2)cccc1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(cc2c1[nH]c1c2cccc1)C(=O)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C32H32N4O2/c1-2-38-29-15-9-7-13-25(29)30-31-26(24-12-6-8-14-27(24)34-31)20-28(35-30)32(37)33-23-16-18-36(19-17-23)21-22-10-4-3-5-11-22/h3-15,20,23,34H,2,16-19,21H2,1H3,(H,33,37)
• InChIKey: WAVOMHOVECUPAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262611
• PubChem CID: 5576545

CALCULATED PROPERTIES

• Acid pKa: 12.196953
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3790116
• LogD (pH = 7.4): 4.114938
• Log P: 5.3168716
• Molar Refractivity: 150.9581 cm^3
• Polarizability: 61.91498 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds