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

• ChemBase ID: 227617
• Molecular Formular: C19H16N2O3
• Molecular Mass: 320.34194
• Monoisotopic Mass: 320.11609238
• SMILES: n1(ccc2c1cccc2)CCC(=O)Nc1cc2c(C(=O)OC2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)COC2=O)CCn1ccc2c1cccc2
• InChI: InChI=1S/C19H16N2O3/c22-18(8-10-21-9-7-13-3-1-2-4-17(13)21)20-15-5-6-16-14(11-15)12-24-19(16)23/h1-7,9,11H,8,10,12H2,(H,20,22)
• InChIKey: SLUHVEREJIKMAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283527
• PubChem CID: 71754739

CALCULATED PROPERTIES

• Acid pKa: 13.293027
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.999686
• LogD (pH = 7.4): 2.9996855
• Log P: 2.999686
• Molar Refractivity: 91.6824 cm^3
• Polarizability: 35.52957 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