N-(4-ethoxyphenyl)-2-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)acetamide

• ChemBase ID: 221171
• Molecular Formular: C22H24N4O3
• Molecular Mass: 392.45096
• Monoisotopic Mass: 392.18484065
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCC(=O)Nc1ccc(cc1)OCC)C2
• Canonical SMILES: CCOc1ccc(cc1)NC(=O)CNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C22H24N4O3/c1-2-29-16-9-7-15(8-10-16)24-21(27)13-23-22(28)26-12-11-18-17-5-3-4-6-19(17)25-20(18)14-26/h3-10,25H,2,11-14H2,1H3,(H,23,28)(H,24,27)
• InChIKey: BKDYNQPRZQZTAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-ethoxyphenyl)-2-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)acetamide
• IUPAC Traditional name: N-(4-ethoxyphenyl)-2-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonylamino}acetamide

Database IDs

• PubChem SID: 164277081
• PubChem CID: 42507298

CALCULATED PROPERTIES

• Acid pKa: 13.791227
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.201741
• LogD (pH = 7.4): 2.2017407
• Log P: 2.201741
• Molar Refractivity: 112.2926 cm^3
• Polarizability: 43.337593 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds