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

• ChemBase ID: 61350
• Molecular Formular: C18H13NO3
• Molecular Mass: 291.30072
• Monoisotopic Mass: 291.08954328
• SMILES: C\1(=C\c2cn(c3c2cccc3)C)/C(=O)c2c(O1)cc(cc2)O
• Canonical SMILES: Oc1ccc2c(c1)O/C(=C\c1cn(c3c1cccc3)C)/C2=O
• InChI: InChI=1S/C18H13NO3/c1-19-10-11(13-4-2-3-5-15(13)19)8-17-18(21)14-7-6-12(20)9-16(14)22-17/h2-10,20H,1H3/b17-8-
• InChIKey: FIBUPWAMVDZIAE-IUXPMGMMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08743253
• PubChem SID: 162027091
• PubChem CID: 16408953

CALCULATED PROPERTIES

• Acid pKa: 7.652104
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2181199
• LogD (pH = 7.4): 3.0298476
• Log P: 3.221147
• Molar Refractivity: 85.0104 cm^3
• Polarizability: 32.850937 Å^3
• Polar Surface Area: 51.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.473

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds