3-ethynyl-1H-indole

• ChemBase ID: 816116
• Molecular Formular: C10H7N
• Molecular Mass: 141.16928
• Monoisotopic Mass: 141.05784923
• SMILES: c1c(c2ccccc2[nH]1)C#C
• Canonical SMILES: C#Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C10H7N/c1-2-8-7-11-10-6-4-3-5-9(8)10/h1,3-7,11H
• InChIKey: UJJFTIBNCODKOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethynyl-1H-indole
• IUPAC Traditional name: 3-ethynyl-1H-indole
• Synonyms: 3-ETHYNYLINDOLE

Database IDs

• CAS Number: 62365-78-0

CALCULATED PROPERTIES

• Acid pKa: 16.205322
• 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: 18.233126 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%