2-(2-phenyl-1H-indol-3-yl)acetaldehyde

• ChemBase ID: 811180
• Molecular Formular: C16H13NO
• Molecular Mass: 235.28052
• Monoisotopic Mass: 235.09971404
• SMILES: C(C=O)c1c([nH]c2c1cccc2)c1ccccc1
• Canonical SMILES: O=CCc1c([nH]c2c1cccc2)c1ccccc1
• InChI: InChI=1S/C16H13NO/c18-11-10-14-13-8-4-5-9-15(13)17-16(14)12-6-2-1-3-7-12/h1-9,11,17H,10H2
• InChIKey: YFPBRFBNKDLVNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenyl-1H-indol-3-yl)acetaldehyde
• IUPAC Traditional name: 2-(2-phenyl-1H-indol-3-yl)acetaldehyde
• Synonyms: (2-PHENYL-1H-INDOL-3-YL)-ACETALDEHYDE

Database IDs

• CAS Number: 97945-27-2

CALCULATED PROPERTIES

• Acid pKa: 13.710964
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1183662
• LogD (pH = 7.4): 3.1183662
• Log P: 3.1183662
• Molar Refractivity: 72.5404 cm^3
• Polarizability: 30.42009 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%