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

• ChemBase ID: 219936
• Molecular Formular: C23H26N4O3
• Molecular Mass: 406.47754
• Monoisotopic Mass: 406.20049071
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCCC(=O)Nc1ccc(cc1)OCC)C2
• Canonical SMILES: CCOc1ccc(cc1)NC(=O)CCNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C23H26N4O3/c1-2-30-17-9-7-16(8-10-17)25-22(28)11-13-24-23(29)27-14-12-19-18-5-3-4-6-20(18)26-21(19)15-27/h3-10,26H,2,11-15H2,1H3,(H,24,29)(H,25,28)
• InChIKey: PLCCQYXMAXVLAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275846
• PubChem CID: 17571803

CALCULATED PROPERTIES

• Acid pKa: 14.47792
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.4387536
• LogD (pH = 7.4): 2.4387536
• Log P: 2.4387536
• Molar Refractivity: 116.992 cm^3
• Polarizability: 45.1803 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds