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

• ChemBase ID: 219108
• Molecular Formular: C24H23NO4
• Molecular Mass: 389.44372
• Monoisotopic Mass: 389.16270822
• SMILES: C\1(=C/c2c3c(n(c2)CC)ccc(c3)OC)/C(=O)c2c(O1)cc(OCC(=C)C)cc2
• Canonical SMILES: COc1ccc2c(c1)c(/C=C\1/Oc3c(C1=O)ccc(c3)OCC(=C)C)cn2CC
• InChI: InChI=1S/C24H23NO4/c1-5-25-13-16(20-11-17(27-4)7-9-21(20)25)10-23-24(26)19-8-6-18(12-22(19)29-23)28-14-15(2)3/h6-13H,2,5,14H2,1,3-4H3/b23-10+
• InChIKey: HPGPYLPDGQHDSR-AUEPDCJTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-[(1-ethyl-5-methoxy-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-ethyl-5-methoxyindol-3-yl)methylidene]-6-[(2-methylprop-2-en-1-yl)oxy]-1-benzofuran-3-one

Database IDs

• PubChem SID: 164275018
• PubChem CID: 16409026

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.540789
• LogD (pH = 7.4): 4.540789
• Log P: 4.540789
• Molar Refractivity: 114.1492 cm^3
• Polarizability: 44.40958 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