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

• ChemBase ID: 219776
• Molecular Formular: C23H21NO3
• Molecular Mass: 359.41774
• Monoisotopic Mass: 359.15214354
• SMILES: C\1(=C/c2cn(c3c2cccc3)CC)/C(=O)c2c(O1)cc(OCC(=C)C)cc2
• Canonical SMILES: CCn1cc(c2c1cccc2)/C=C\1/Oc2c(C1=O)ccc(c2)OCC(=C)C
• InChI: InChI=1S/C23H21NO3/c1-4-24-13-16(18-7-5-6-8-20(18)24)11-22-23(25)19-10-9-17(12-21(19)27-22)26-14-15(2)3/h5-13H,2,4,14H2,1,3H3/b22-11+
• InChIKey: JQCASQXEZMQFFV-SSDVNMTOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275686
• PubChem CID: 16409668

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.69846
• LogD (pH = 7.4): 4.69846
• Log P: 4.69846
• Molar Refractivity: 107.686 cm^3
• Polarizability: 41.916557 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds