5-(furan-3-yl)-1H-indole

• ChemBase ID: 813035
• Molecular Formular: C12H9NO
• Molecular Mass: 183.20596
• Monoisotopic Mass: 183.06841391
• SMILES: c1cc2cc(ccc2[nH]1)c1cocc1
• Canonical SMILES: c1occ(c1)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C12H9NO/c1-2-12-10(3-5-13-12)7-9(1)11-4-6-14-8-11/h1-8,13H
• InChIKey: DCROHJHXMCNULF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(furan-3-yl)-1H-indole
• IUPAC Traditional name: 5-(furan-3-yl)-1H-indole
• Synonyms: 5-FURAN-3-YL-1H-INDOLE

Database IDs

• CAS Number: 144104-53-0

CALCULATED PROPERTIES

• Acid pKa: 16.24063
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.8594787
• LogD (pH = 7.4): 2.8594787
• Log P: 2.8594787
• Molar Refractivity: 54.7941 cm^3
• Polarizability: 23.491083 Å^3
• Polar Surface Area: 28.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%