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

• ChemBase ID: 815818
• Molecular Formular: C10H9NO
• Molecular Mass: 159.18456
• Monoisotopic Mass: 159.06841391
• SMILES: C(C=O)c1c[nH]c2c1cccc2
• Canonical SMILES: O=CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C10H9NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2
• InChIKey: WHOOUMGHGSPMGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 2591-98-2

CALCULATED PROPERTIES

• Acid pKa: 14.729745
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5511398
• LogD (pH = 7.4): 1.5511398
• Log P: 1.5511398
• Molar Refractivity: 47.5267 cm^3
• Polarizability: 19.331291 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%