3-(1-methyl-1H-indol-3-yl)-N-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)propanamide

• ChemBase ID: 228046
• Molecular Formular: C20H18N2O3
• Molecular Mass: 334.36852
• Monoisotopic Mass: 334.13174245
• SMILES: n1(cc(c2c1cccc2)CCC(=O)Nc1cc2c(C(=O)OC2)cc1)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)COC2=O)CCc1cn(c2c1cccc2)C
• InChI: InChI=1S/C20H18N2O3/c1-22-11-13(16-4-2-3-5-18(16)22)6-9-19(23)21-15-7-8-17-14(10-15)12-25-20(17)24/h2-5,7-8,10-11H,6,9,12H2,1H3,(H,21,23)
• InChIKey: JZQCLGSODCWIDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-indol-3-yl)-N-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)propanamide
• IUPAC Traditional name: 3-(1-methylindol-3-yl)-N-(1-oxo-3H-2-benzofuran-5-yl)propanamide

Database IDs

• PubChem SID: 164283956
• PubChem CID: 71755164

CALCULATED PROPERTIES

• Acid pKa: 13.343936
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.367007
• LogD (pH = 7.4): 3.3670065
• Log P: 3.367007
• Molar Refractivity: 96.807 cm^3
• Polarizability: 37.29054 Å^3
• Polar Surface Area: 60.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds