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

• ChemBase ID: 73486
• Molecular Formular: C14H10N2O
• Molecular Mass: 222.242
• Monoisotopic Mass: 222.07931295
• SMILES: [nH]1c(c(c2c1cccc2)C=O)c1cnccc1
• Canonical SMILES: O=Cc1c([nH]c2c1cccc2)c1cccnc1
• InChI: InChI=1S/C14H10N2O/c17-9-12-11-5-1-2-6-13(11)16-14(12)10-4-3-7-15-8-10/h1-9,16H
• InChIKey: SQVYVEPAYPBNHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 95854-06-1
• MDL Number: MFCD04966931
• PubChem SID: 162038405
• PubChem CID: 2771714

CALCULATED PROPERTIES

• Acid pKa: 12.282539
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0999835
• LogD (pH = 7.4): 2.1336088
• Log P: 2.1340642
• Molar Refractivity: 66.5853 cm^3
• Polarizability: 27.602356 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic