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

• ChemBase ID: 256474
• Molecular Formular: C19H15NO3
• Molecular Mass: 305.3273
• Monoisotopic Mass: 305.10519335
• SMILES: C\1(=C\c2cn(c3c2cccc3)CC)/C(=O)c2c(O1)cc(cc2)O
• Canonical SMILES: CCn1cc(c2c1cccc2)/C=C/1\Oc2c(C1=O)ccc(c2)O
• InChI: InChI=1S/C19H15NO3/c1-2-20-11-12(14-5-3-4-6-16(14)20)9-18-19(22)15-8-7-13(21)10-17(15)23-18/h3-11,21H,2H2,1H3/b18-9-
• InChIKey: ZHDFKWWRBGSMAA-NVMNQCDNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09259081
• PubChem SID: 164312384
• PubChem CID: 33696281

CALCULATED PROPERTIES

• Acid pKa: 7.652104
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5749278
• LogD (pH = 7.4): 3.3866556
• Log P: 3.577955
• Molar Refractivity: 89.759 cm^3
• Polarizability: 34.695972 Å^3
• Polar Surface Area: 51.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.002

Product Information

• Purity: 95%