5-(pyridin-4-yl)-1H-indole

• ChemBase ID: 813026
• Molecular Formular: C13H10N2
• Molecular Mass: 194.2319
• Monoisotopic Mass: 194.08439833
• SMILES: c1cc2cc(ccc2[nH]1)c1ccncc1
• Canonical SMILES: n1ccc(cc1)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C13H10N2/c1-2-13-12(5-8-15-13)9-11(1)10-3-6-14-7-4-10/h1-9,15H
• InChIKey: FRUSCDHKJYONLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pyridin-4-yl)-1H-indole
• IUPAC Traditional name: 5-(pyridin-4-yl)-1H-indole
• Synonyms: 5-PYRIDIN-4-YL-1H-INDOLE

Database IDs

• CAS Number: 90679-35-9

CALCULATED PROPERTIES

• Acid pKa: 16.361477
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3880937
• LogD (pH = 7.4): 2.499874
• Log P: 2.5015607
• Molar Refractivity: 60.1238 cm^3
• Polarizability: 25.808577 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%