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

• ChemBase ID: 221079
• Molecular Formular: C22H22N4O3
• Molecular Mass: 390.43508
• Monoisotopic Mass: 390.16919058
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCC(=O)Nc1ccc(C(=O)C)cc1)C2
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)C)CNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C22H22N4O3/c1-14(27)15-6-8-16(9-7-15)24-21(28)12-23-22(29)26-11-10-18-17-4-2-3-5-19(17)25-20(18)13-26/h2-9,25H,10-13H2,1H3,(H,23,29)(H,24,28)
• InChIKey: GUBJXCDWLGAZMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276989
• PubChem CID: 42507200

CALCULATED PROPERTIES

• Acid pKa: 12.981299
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.5602518
• LogD (pH = 7.4): 1.5602508
• Log P: 1.5602518
• Molar Refractivity: 111.4836 cm^3
• Polarizability: 42.71268 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds