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

• ChemBase ID: 177196
• Molecular Formular: C13H10N2
• Molecular Mass: 194.2319
• Monoisotopic Mass: 194.08439833
• SMILES: c1ccc2c(c1)c(c[nH]2)c1ccncc1
• Canonical SMILES: n1ccc(cc1)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C13H10N2/c1-2-4-13-11(3-1)12(9-15-13)10-5-7-14-8-6-10/h1-9,15H
• InChIKey: LLJRXVHJOJRCSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-4-yl)-1H-indole
• IUPAC Traditional name: 3-(pyridin-4-yl)-1H-indole
• Synonyms: 3-(4-Pyridinyl)-1H-indole; 3-(4-Pyridyl)indole

Database IDs

• CAS Number: 7272-84-6
• PubChem SID: 164233106
• PubChem CID: 644354

CALCULATED PROPERTIES

• Acid pKa: 15.944906
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4439945
• LogD (pH = 7.4): 2.500774
• Log P: 2.5015607
• Molar Refractivity: 60.1238 cm^3
• Polarizability: 25.812216 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Yellow Solid

Safety Information

• Storage Warning: Light Sensitive

DETAILS

Toronto Research Chemicals - P995200

A cell-permeable indolopyridine compound that acts as a selective, ATP-competitive inhibitor of Rho kinase (ROCK) activity.

REFERENCES

• Knecht, R., et al.: Cancer Res., 59, 2794 (1999)
• Goh, K., et al.: Drug Dev. Res., 62, 34 (1999)
• Yarrow, J.C., et al.: Chem. Biol., 12, 385 (1999)
• Baumann, C., et al.: Cell, 128, 101 (1999)
• Matsumura, S., et al.: J. Biol. Chem., 282, 15217 (1999)