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

• ChemBase ID: 219328
• Molecular Formular: C23H21NO4
• Molecular Mass: 375.41714
• Monoisotopic Mass: 375.14705816
• SMILES: C\1(=C/c2c3c(n(c2)C)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)cn2C
• InChI: InChI=1S/C23H21NO4/c1-14(2)13-27-17-5-7-18-21(11-17)28-22(23(18)25)9-15-12-24(3)20-8-6-16(26-4)10-19(15)20/h5-12H,1,13H2,2-4H3/b22-9+
• InChIKey: OEYDUMUKKGHWTH-LSFURLLWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275238
• PubChem CID: 16409236

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.183981
• LogD (pH = 7.4): 4.183981
• Log P: 4.183981
• Molar Refractivity: 109.4006 cm^3
• Polarizability: 42.56488 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds