N-(2H-1,3-benzodioxol-5-yl)-2-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)acetamide

• ChemBase ID: 220784
• Molecular Formular: C21H20N4O4
• Molecular Mass: 392.4079
• Monoisotopic Mass: 392.14845514
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCC(=O)Nc1cc3c(OCO3)cc1)C2
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCO2)CNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C21H20N4O4/c26-20(23-13-5-6-18-19(9-13)29-12-28-18)10-22-21(27)25-8-7-15-14-3-1-2-4-16(14)24-17(15)11-25/h1-6,9,24H,7-8,10-12H2,(H,22,27)(H,23,26)
• InChIKey: XGGNOZWMSTURCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-2-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)acetamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-2-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonylamino}acetamide

Database IDs

• PubChem SID: 164276694
• PubChem CID: 42506839

CALCULATED PROPERTIES

• Acid pKa: 13.423366
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.6258377
• LogD (pH = 7.4): 1.6258373
• Log P: 1.6258378
• Molar Refractivity: 106.8477 cm^3
• Polarizability: 41.44883 Å^3
• Polar Surface Area: 95.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds