(2E)-2-[(1-ethyl-1H-indol-3-yl)methylidene]-6-methoxy-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 219605
• Molecular Formular: C20H17NO3
• Molecular Mass: 319.35388
• Monoisotopic Mass: 319.12084341
• SMILES: C\1(=C/c2cn(c3c2cccc3)CC)/C(=O)c2c(O1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)O/C(=C/c1cn(c3c1cccc3)CC)/C2=O
• InChI: InChI=1S/C20H17NO3/c1-3-21-12-13(15-6-4-5-7-17(15)21)10-19-20(22)16-9-8-14(23-2)11-18(16)24-19/h4-12H,3H2,1-2H3/b19-10+
• InChIKey: PSEYNVLPRGEIFM-VXLYETTFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-[(1-ethyl-1H-indol-3-yl)methylidene]-6-methoxy-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2E)-2-[(1-ethylindol-3-yl)methylidene]-6-methoxy-1-benzofuran-3-one

Database IDs

• PubChem SID: 164275515
• PubChem CID: 16409501

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.723849
• LogD (pH = 7.4): 3.723849
• Log P: 3.723849
• Molar Refractivity: 94.2413 cm^3
• Polarizability: 36.615124 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds