(2E)-2-[(1-ethyl-5-methoxy-1H-indol-3-yl)methylidene]-6-[(3-methylbut-2-en-1-yl)oxy]-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 219697
• Molecular Formular: C25H25NO4
• Molecular Mass: 403.4703
• Monoisotopic Mass: 403.17835829
• SMILES: C\1(=C/c2c3c(n(c2)CC)ccc(c3)OC)/C(=O)c2c(O1)cc(cc2)OCC=C(C)C
• Canonical SMILES: COc1ccc2c(c1)c(/C=C\1/Oc3c(C1=O)ccc(c3)OCC=C(C)C)cn2CC
• InChI: InChI=1S/C25H25NO4/c1-5-26-15-17(21-13-18(28-4)7-9-22(21)26)12-24-25(27)20-8-6-19(14-23(20)30-24)29-11-10-16(2)3/h6-10,12-15H,5,11H2,1-4H3/b24-12+
• InChIKey: LJZLUPXODPGMAT-WYMPLXKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-[(1-ethyl-5-methoxy-1H-indol-3-yl)methylidene]-6-[(3-methylbut-2-en-1-yl)oxy]-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2E)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-[(3-methylbut-2-en-1-yl)oxy]-1-benzofuran-3-one

Database IDs

• PubChem SID: 164275607
• PubChem CID: 16409589

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.927424
• LogD (pH = 7.4): 4.927424
• Log P: 4.927424
• Molar Refractivity: 119.8227 cm^3
• Polarizability: 46.254616 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds