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

• ChemBase ID: 219433
• Molecular Formular: C21H19NO3
• Molecular Mass: 333.38046
• Monoisotopic Mass: 333.13649347
• SMILES: C\1(=C\c2cn(c3c2cccc3)CC)/Oc2c(C1=O)ccc(c2C)OC
• Canonical SMILES: COc1ccc2c(c1C)O/C(=C/c1cn(c3c1cccc3)CC)/C2=O
• InChI: InChI=1S/C21H19NO3/c1-4-22-12-14(15-7-5-6-8-17(15)22)11-19-20(23)16-9-10-18(24-3)13(2)21(16)25-19/h5-12H,4H2,1-3H3/b19-11+
• InChIKey: NEOZQOCZGUPHNJ-YBFXNURJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275343
• PubChem CID: 16409339

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.2372704
• LogD (pH = 7.4): 4.2372704
• Log P: 4.2372704
• Molar Refractivity: 99.2825 cm^3
• Polarizability: 38.383606 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds