2-[3-(furan-2-carbonyl)-1H-indol-1-yl]acetic acid

• ChemBase ID: 30581
• Molecular Formular: C15H11NO4
• Molecular Mass: 269.25214
• Monoisotopic Mass: 269.06880784
• SMILES: c1(cn(c2c1cccc2)CC(=O)O)C(=O)c1occc1
• Canonical SMILES: OC(=O)Cn1cc(c2c1cccc2)C(=O)c1ccco1
• InChI: InChI=1S/C15H11NO4/c17-14(18)9-16-8-11(10-4-1-2-5-12(10)16)15(19)13-6-3-7-20-13/h1-8H,9H2,(H,17,18)
• InChIKey: SSAJSVFOQLEWAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(furan-2-carbonyl)-1H-indol-1-yl]acetic acid
• IUPAC Traditional name: [3-(furan-2-carbonyl)indol-1-yl]acetic acid
• Synonyms: [3-(Furan-2-carbonyl)-indol-1-yl]-acetic acid

Database IDs

• MDL Number: MFCD04378792
• PubChem SID: 160993888
• PubChem CID: 645021

CALCULATED PROPERTIES

• Acid pKa: 4.049089
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8308538
• LogD (pH = 7.4): -0.83697355
• Log P: 2.2932668
• Molar Refractivity: 71.0922 cm^3
• Polarizability: 28.249798 Å^3
• Polar Surface Area: 72.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false