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

• ChemBase ID: 219563
• Molecular Formular: C22H19NO3
• Molecular Mass: 345.39116
• Monoisotopic Mass: 345.13649347
• SMILES: C\1(=C/c2cn(c3c2cccc3)C)/C(=O)c2c(O1)cc(OCC(=C)C)cc2
• Canonical SMILES: CC(=C)COc1ccc2c(c1)O/C(=C/c1cn(c3c1cccc3)C)/C2=O
• InChI: InChI=1S/C22H19NO3/c1-14(2)13-25-16-8-9-18-20(11-16)26-21(22(18)24)10-15-12-23(3)19-7-5-4-6-17(15)19/h4-12H,1,13H2,2-3H3/b21-10+
• InChIKey: ANEJKYXPANLLKX-UFFVCSGVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275473
• PubChem CID: 16409463

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3416524
• LogD (pH = 7.4): 4.3416524
• Log P: 4.3416524
• Molar Refractivity: 102.9374 cm^3
• Polarizability: 40.070644 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds