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

• ChemBase ID: 219534
• Molecular Formular: C23H21NO3
• Molecular Mass: 359.41774
• Monoisotopic Mass: 359.15214354
• SMILES: C\1(=C/c2cn(c3c2cccc3)C)/C(=O)c2c(O1)cc(cc2)OCC=C(C)C
• Canonical SMILES: CC(=CCOc1ccc2c(c1)O/C(=C/c1cn(c3c1cccc3)C)/C2=O)C
• InChI: InChI=1S/C23H21NO3/c1-15(2)10-11-26-17-8-9-19-21(13-17)27-22(23(19)25)12-16-14-24(3)20-7-5-4-6-18(16)20/h4-10,12-14H,11H2,1-3H3/b22-12+
• InChIKey: BQXPRJCXRJQDHA-WSDLNYQXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275444
• PubChem CID: 16409436

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.728287
• LogD (pH = 7.4): 4.728287
• Log P: 4.728287
• Molar Refractivity: 108.6109 cm^3
• Polarizability: 41.916725 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds