5-(furan-2-yl)-1H-indole

• ChemBase ID: 813034
• Molecular Formular: C12H9NO
• Molecular Mass: 183.20596
• Monoisotopic Mass: 183.06841391
• SMILES: c1cc2cc(ccc2[nH]1)c1occc1
• Canonical SMILES: c1coc(c1)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C12H9NO/c1-2-12(14-7-1)10-3-4-11-9(8-10)5-6-13-11/h1-8,13H
• InChIKey: UXPXQSWKWHQUCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(furan-2-yl)-1H-indole
• IUPAC Traditional name: 5-(furan-2-yl)-1H-indole
• Synonyms: 5-(2-FURYL)-1H-INDOLE

Database IDs

• CAS Number: 128373-22-8

CALCULATED PROPERTIES

• Acid pKa: 16.03059
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.7794797
• LogD (pH = 7.4): 2.7794797
• Log P: 2.7794797
• Molar Refractivity: 54.6716 cm^3
• Polarizability: 23.49589 Å^3
• Polar Surface Area: 28.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%