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

• ChemBase ID: 73487
• Molecular Formular: C14H10N2O
• Molecular Mass: 222.242
• Monoisotopic Mass: 222.07931295
• SMILES: [nH]1c(c(c2c1cccc2)C=O)c1ncccc1
• Canonical SMILES: O=Cc1c([nH]c2c1cccc2)c1ccccn1
• InChI: InChI=1S/C14H10N2O/c17-9-11-10-5-1-2-6-12(10)16-14(11)13-7-3-4-8-15-13/h1-9,16H
• InChIKey: NIJZBEOQXCOMDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06245401
• PubChem SID: 162038406
• PubChem CID: 3251727

CALCULATED PROPERTIES

• Acid pKa: 11.576942
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5157318
• LogD (pH = 7.4): 2.5198362
• Log P: 2.5199146
• Molar Refractivity: 66.2133 cm^3
• Polarizability: 27.607393 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic