5-ethynyl-1H-indole

• ChemBase ID: 815711
• Molecular Formular: C10H7N
• Molecular Mass: 141.16928
• Monoisotopic Mass: 141.05784923
• SMILES: c1cc2cc(ccc2[nH]1)C#C
• Canonical SMILES: C#Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C10H7N/c1-2-8-3-4-10-9(7-8)5-6-11-10/h1,3-7,11H
• InChIKey: YVQWQKBEBCPNMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethynyl-1H-indole
• IUPAC Traditional name: 5-ethynyl-1H-indole
• Synonyms: 5-ethynyl-1H-indole

Database IDs

• CAS Number: 889108-48-9

CALCULATED PROPERTIES

• Acid pKa: 16.594255
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.2228432
• LogD (pH = 7.4): 2.2228432
• Log P: 2.2228432
• Molar Refractivity: 42.3168 cm^3
• Polarizability: 18.228569 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%