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

• ChemBase ID: 221179
• Molecular Formular: C22H22N4O3
• Molecular Mass: 390.43508
• Monoisotopic Mass: 390.16919058
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCC(=O)Nc1cc(C(=O)C)ccc1)C2
• Canonical SMILES: O=C(Nc1cccc(c1)C(=O)C)CNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C22H22N4O3/c1-14(27)15-5-4-6-16(11-15)24-21(28)12-23-22(29)26-10-9-18-17-7-2-3-8-19(17)25-20(18)13-26/h2-8,11,25H,9-10,12-13H2,1H3,(H,23,29)(H,24,28)
• InChIKey: QKPUVBNASSAOIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277089
• PubChem CID: 42507310

CALCULATED PROPERTIES

• Acid pKa: 13.170344
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.5602518
• LogD (pH = 7.4): 1.5602511
• Log P: 1.5602518
• Molar Refractivity: 111.4836 cm^3
• Polarizability: 42.712864 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