N-[3-(3-acetamidophenoxy)propyl]-2-(5-nitro-1H-indol-3-yl)-2-oxoacetamide

• ChemBase ID: 80282
• Molecular Formular: C21H20N4O6
• Molecular Mass: 424.4067
• Monoisotopic Mass: 424.13828438
• SMILES: [N+](=O)(c1ccc2c(c1)c(c[nH]2)C(=O)C(=O)NCCCOc1cccc(c1)NC(=O)C)[O-]
• Canonical SMILES: CC(=O)Nc1cccc(c1)OCCCNC(=O)C(=O)c1c[nH]c2c1cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C21H20N4O6/c1-13(26)24-14-4-2-5-16(10-14)31-9-3-8-22-21(28)20(27)18-12-23-19-7-6-15(25(29)30)11-17(18)19/h2,4-7,10-12,23H,3,8-9H2,1H3,(H,22,28)(H,24,26)
• InChIKey: SGQYJTUYBVDIBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3-acetamidophenoxy)propyl]-2-(5-nitro-1H-indol-3-yl)-2-oxoacetamide
• IUPAC Traditional name: N-[3-(3-acetamidophenoxy)propyl]-2-(5-nitro-1H-indol-3-yl)-2-oxoacetamide
• Synonyms: N1-{3-[3-(acetylamino)phenoxy]propyl}-2-(5-nitro-1H-indol-3-yl)-2-oxoacetamide

Database IDs

• MDL Number: MFCD00829547
• PubChem SID: 162067402
• PubChem CID: 2775977

CALCULATED PROPERTIES

• Acid pKa: 11.392933
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.8876863
• LogD (pH = 7.4): 1.8876446
• Log P: 1.8876868
• Molar Refractivity: 113.6664 cm^3
• Polarizability: 43.05858 Å^3
• Polar Surface Area: 146.11 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true