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

• ChemBase ID: 73461
• Molecular Formular: C13H10N2
• Molecular Mass: 194.2319
• Monoisotopic Mass: 194.08439833
• SMILES: [nH]1c(cc2c1cccc2)c1ccncc1
• Canonical SMILES: n1ccc(cc1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C13H10N2/c1-2-4-12-11(3-1)9-13(15-12)10-5-7-14-8-6-10/h1-9,15H
• InChIKey: VYNRDXHIIRNEKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-4-yl)-1H-indole
• IUPAC Traditional name: 2-(pyridin-4-yl)-1H-indole
• Synonyms: 4-(1H-Indol-2-yl)pyridine; 2-(Pyridin-4-yl)-1H-indole

Database IDs

• CAS Number: 21182-07-0
• MDL Number: MFCD04966830
• PubChem SID: 162038381
• PubChem CID: 2771689

CALCULATED PROPERTIES

• Acid pKa: 15.005222
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2744727
• LogD (pH = 7.4): 2.4192579
• Log P: 2.421562
• Molar Refractivity: 60.0013 cm^3
• Polarizability: 25.801819 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 - 210°C
• Hydrophobicity(logP): 2.877

Safety Information

• Storage Warning: Irritant/Light Sensitive

Product Information

• Purity: 95%