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

• ChemBase ID: 73460
• Molecular Formular: C13H10N2
• Molecular Mass: 194.2319
• Monoisotopic Mass: 194.08439833
• SMILES: [nH]1c(cc2c1cccc2)c1cnccc1
• Canonical SMILES: c1ccc(cn1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C13H10N2/c1-2-6-12-10(4-1)8-13(15-12)11-5-3-7-14-9-11/h1-9,15H
• InChIKey: KDWAJWXWMMNKHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-3-yl)-1H-indole
• IUPAC Traditional name: 2-(pyridin-3-yl)-1H-indole
• Synonyms: 2-Pyridin-3-yl-1H-indole

Database IDs

• CAS Number: 15432-24-3
• MDL Number: MFCD00453956
• PubChem SID: 162038380
• PubChem CID: 606677

CALCULATED PROPERTIES

• Acid pKa: 14.815012
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3813484
• LogD (pH = 7.4): 2.4210258
• Log P: 2.421562
• Molar Refractivity: 60.0013 cm^3
• Polarizability: 25.805435 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Light Sensitive