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

• ChemBase ID: 256429
• Molecular Formular: C20H17NO3
• Molecular Mass: 319.35388
• Monoisotopic Mass: 319.12084341
• SMILES: C\1(=C/c2cn(c3c2cccc3)CC)/Oc2c(C1=O)ccc(c2C)O
• Canonical SMILES: CCn1cc(c2c1cccc2)/C=C/1\Oc2c(C1=O)ccc(c2C)O
• InChI: InChI=1S/C20H17NO3/c1-3-21-11-13(14-6-4-5-7-16(14)21)10-18-19(23)15-8-9-17(22)12(2)20(15)24-18/h4-11,22H,3H2,1-2H3/b18-10-
• InChIKey: BTBLYQKTCPHXIJ-ZDLGFXPLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09259082
• PubChem SID: 164312339
• PubChem CID: 33696284

CALCULATED PROPERTIES

• Acid pKa: 8.094691
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.090281
• LogD (pH = 7.4): 4.0120583
• Log P: 4.0913763
• Molar Refractivity: 94.8002 cm^3
• Polarizability: 36.464348 Å^3
• Polar Surface Area: 51.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.451

Product Information

• Purity: 95%