(2E)-7-methyl-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: 219368
• Molecular Formular: C23H21NO3
• Molecular Mass: 359.41774
• Monoisotopic Mass: 359.15214354
• SMILES: C\1(=C\c2cn(c3c2cccc3)C)/Oc2c(C1=O)ccc(c2C)OCC(=C)C
• Canonical SMILES: CC(=C)COc1ccc2c(c1C)O/C(=C/c1cn(c3c1cccc3)C)/C2=O
• InChI: InChI=1S/C23H21NO3/c1-14(2)13-26-20-10-9-18-22(25)21(27-23(18)15(20)3)11-16-12-24(4)19-8-6-5-7-17(16)19/h5-12H,1,13H2,2-4H3/b21-11+
• InChIKey: NFTNYKVRZWTBBR-SRZZPIQSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-7-methyl-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)-7-methyl-2-[(1-methylindol-3-yl)methylidene]-6-[(2-methylprop-2-en-1-yl)oxy]-1-benzofuran-3-one

Database IDs

• PubChem SID: 164275278
• PubChem CID: 16409273

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.8550735
• LogD (pH = 7.4): 4.8550735
• Log P: 4.8550735
• Molar Refractivity: 107.9786 cm^3
• Polarizability: 41.839222 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