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

• ChemBase ID: 813036
• Molecular Formular: C16H11NS
• Molecular Mass: 249.33024
• Monoisotopic Mass: 249.06122036
• SMILES: c1cc2cc(ccc2[nH]1)c1sc2c(c1)cccc2
• Canonical SMILES: c1ccc2c(c1)sc(c2)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C16H11NS/c1-2-4-15-12(3-1)10-16(18-15)13-5-6-14-11(9-13)7-8-17-14/h1-10,17H
• InChIKey: PHDNOIUJFAIQBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-benzothiophen-2-yl)-1H-indole
• IUPAC Traditional name: 5-(1-benzothiophen-2-yl)-1H-indole
• Synonyms: 5-(BENZOTHIOPHEN-2-YL)-1H-INDOLE

Database IDs

• CAS Number: 885273-14-3

CALCULATED PROPERTIES

• Acid pKa: 16.149075
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 4.5919642
• LogD (pH = 7.4): 4.5919642
• Log P: 4.5919642
• Molar Refractivity: 75.4049 cm^3
• Polarizability: 32.949303 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%