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

• ChemBase ID: 220857
• Molecular Formular: C22H23N5O3
• Molecular Mass: 405.44972
• Monoisotopic Mass: 405.18008962
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCC(=O)Nc1cc(NC(=O)C)ccc1)C2
• Canonical SMILES: O=C(Nc1cccc(c1)NC(=O)C)CNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C22H23N5O3/c1-14(28)24-15-5-4-6-16(11-15)25-21(29)12-23-22(30)27-10-9-18-17-7-2-3-8-19(17)26-20(18)13-27/h2-8,11,26H,9-10,12-13H2,1H3,(H,23,30)(H,24,28)(H,25,29)
• InChIKey: CFWJIWALSZEXAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276767
• PubChem CID: 42506932

CALCULATED PROPERTIES

• Acid pKa: 13.149607
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 1.2403146
• LogD (pH = 7.4): 1.2403139
• Log P: 1.2403146
• Molar Refractivity: 115.9438 cm^3
• Polarizability: 43.858475 Å^3
• Polar Surface Area: 106.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds