(2E)-2-[(1-ethyl-1H-indol-3-yl)methylidene]-7-methyl-6-[(3-methylbut-2-en-1-yl)oxy]-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 219173
• Molecular Formular: C25H25NO3
• Molecular Mass: 387.4709
• Monoisotopic Mass: 387.18344367
• SMILES: C\1(=C\c2cn(c3c2cccc3)CC)/Oc2c(C1=O)ccc(c2C)OCC=C(C)C
• Canonical SMILES: CCn1cc(c2c1cccc2)/C=C\1/Oc2c(C1=O)ccc(c2C)OCC=C(C)C
• InChI: InChI=1S/C25H25NO3/c1-5-26-15-18(19-8-6-7-9-21(19)26)14-23-24(27)20-10-11-22(17(4)25(20)29-23)28-13-12-16(2)3/h6-12,14-15H,5,13H2,1-4H3/b23-14+
• InChIKey: KAKMSOCEWQNFNC-OEAKJJBVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-[(1-ethyl-1H-indol-3-yl)methylidene]-7-methyl-6-[(3-methylbut-2-en-1-yl)oxy]-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2E)-2-[(1-ethylindol-3-yl)methylidene]-7-methyl-6-[(3-methylbut-2-en-1-yl)oxy]-1-benzofuran-3-one

Database IDs

• PubChem SID: 164275083
• PubChem CID: 16409091

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.5985165
• LogD (pH = 7.4): 5.5985165
• Log P: 5.5985165
• Molar Refractivity: 118.4007 cm^3
• Polarizability: 45.531296 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds