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

• ChemBase ID: 204408
• Molecular Formular: C25H25N3O3
• Molecular Mass: 415.4843
• Monoisotopic Mass: 415.18959168
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCC1OCCC1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCC1CCCO1
• InChI: InChI=1S/C25H25N3O3/c1-2-30-22-12-6-4-10-18(22)23-24-19(17-9-3-5-11-20(17)27-24)14-21(28-23)25(29)26-15-16-8-7-13-31-16/h3-6,9-12,14,16,27H,2,7-8,13,15H2,1H3,(H,26,29)
• InChIKey: YBWUNJJLFXHCLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260318
• PubChem CID: 6139376

CALCULATED PROPERTIES

• Acid pKa: 12.197736
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.9841802
• LogD (pH = 7.4): 3.9841752
• Log P: 3.9841814
• Molar Refractivity: 119.1491 cm^3
• Polarizability: 49.552113 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds