5-(pyridin-3-yl)-1H-indole

• ChemBase ID: 813039
• Molecular Formular: C13H10N2
• Molecular Mass: 194.2319
• Monoisotopic Mass: 194.08439833
• SMILES: c1cc2cc(ccc2[nH]1)c1cnccc1
• Canonical SMILES: c1ccc(cn1)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C13H10N2/c1-2-12(9-14-6-1)10-3-4-13-11(8-10)5-7-15-13/h1-9,15H
• InChIKey: KOUOYJYRICGOSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pyridin-3-yl)-1H-indole
• IUPAC Traditional name: 5-(pyridin-3-yl)-1H-indole
• Synonyms: 5-PYRIDIN-3-YL-1H-INDOLE

Database IDs

• CAS Number: 144104-49-4

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 2.4423723
• LogD (pH = 7.4): 2.5007496
• Log P: 2.5015607
• Molar Refractivity: 60.1238 cm^3
• Polarizability: 25.811377 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 16.294565
• H Acceptors: 1

PROPERTIES

Product Information

• Purity: 98%