3-[(2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]furan-2-carboxylic acid

• ChemBase ID: 270300
• Molecular Formular: C14H11NO4
• Molecular Mass: 257.24144
• Monoisotopic Mass: 257.06880784
• SMILES: N1(C(=O)Cc2c1cccc2)Cc1c(C(=O)O)occ1
• Canonical SMILES: OC(=O)c1occc1CN1C(=O)Cc2c1cccc2
• InChI: InChI=1S/C14H11NO4/c16-12-7-9-3-1-2-4-11(9)15(12)8-10-5-6-19-13(10)14(17)18/h1-6H,7-8H2,(H,17,18)
• InChIKey: VOWVIUIGYGGTCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]furan-2-carboxylic acid
• IUPAC Traditional name: 3-[(2-oxo-3H-indol-1-yl)methyl]furan-2-carboxylic acid
• Synonyms: 3-[(2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]furan-2-carboxylic acid

Database IDs

• MDL Number: MFCD12652091
• PubChem SID: 164326210
• PubChem CID: 43330812

CALCULATED PROPERTIES

• Acid pKa: 3.0859797
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0051948
• LogD (pH = 7.4): -2.085032
• Log P: 1.3784189
• Molar Refractivity: 66.9605 cm^3
• Polarizability: 25.161987 Å^3
• Polar Surface Area: 70.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): 1.64

Product Information

• Purity: 95%