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

• ChemBase ID: 220807
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCC(=O)Nc1ccc(cc1)OC)C2
• Canonical SMILES: COc1ccc(cc1)NC(=O)CNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C21H22N4O3/c1-28-15-8-6-14(7-9-15)23-20(26)12-22-21(27)25-11-10-17-16-4-2-3-5-18(16)24-19(17)13-25/h2-9,24H,10-13H2,1H3,(H,22,27)(H,23,26)
• InChIKey: HTJODKOMHPJLQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276717
• PubChem CID: 42506870

CALCULATED PROPERTIES

• Acid pKa: 13.80488
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.844933
• LogD (pH = 7.4): 1.8449328
• Log P: 1.844933
• Molar Refractivity: 107.544 cm^3
• Polarizability: 41.495518 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds