3-(1H-indol-3-yl)-1,3-dihydro-2-benzofuran-1-one

• ChemBase ID: 224353
• Molecular Formular: C16H11NO2
• Molecular Mass: 249.26404
• Monoisotopic Mass: 249.0789786
• SMILES: c1(C2OC(=O)c3c2cccc3)c[nH]c2c1cccc2
• Canonical SMILES: O=C1OC(c2c1cccc2)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C16H11NO2/c18-16-12-7-2-1-6-11(12)15(19-16)13-9-17-14-8-4-3-5-10(13)14/h1-9,15,17H
• InChIKey: NFKMAYYHLXEVDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indol-3-yl)-1,3-dihydro-2-benzofuran-1-one
• IUPAC Traditional name: 3-(1H-indol-3-yl)-3H-2-benzofuran-1-one

Database IDs

• PubChem SID: 164280263
• PubChem CID: 237986

CALCULATED PROPERTIES

• Acid pKa: 14.667246
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4109523
• LogD (pH = 7.4): 3.4109523
• Log P: 3.4109523
• Molar Refractivity: 72.0072 cm^3
• Polarizability: 28.833254 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds