2-(5-methoxy-1H-indol-1-yl)-N-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)acetamide

• ChemBase ID: 227371
• Molecular Formular: C19H16N2O4
• Molecular Mass: 336.34134
• Monoisotopic Mass: 336.111007
• SMILES: n1(c2c(cc1)cc(cc2)OC)CC(=O)Nc1cc2c(C(=O)OC2)cc1
• Canonical SMILES: COc1ccc2c(c1)ccn2CC(=O)Nc1ccc2c(c1)COC2=O
• InChI: InChI=1S/C19H16N2O4/c1-24-15-3-5-17-12(9-15)6-7-21(17)10-18(22)20-14-2-4-16-13(8-14)11-25-19(16)23/h2-9H,10-11H2,1H3,(H,20,22)
• InChIKey: HOTNGMQRYVCGRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methoxy-1H-indol-1-yl)-N-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)acetamide
• IUPAC Traditional name: 2-(5-methoxyindol-1-yl)-N-(1-oxo-3H-2-benzofuran-5-yl)acetamide

Database IDs

• PubChem SID: 164283281
• PubChem CID: 71754501

CALCULATED PROPERTIES

• Acid pKa: 12.613316
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6050022
• LogD (pH = 7.4): 2.6049995
• Log P: 2.6050022
• Molar Refractivity: 93.4462 cm^3
• Polarizability: 36.19994 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds