5-hydroxy-1H-indole-3-carbaldehyde

• ChemBase ID: 293462
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: O=Cc1c[nH]c2c1cc(O)cc2
• Canonical SMILES: O=Cc1c[nH]c2c1cc(O)cc2
• InChI: InChI=1S/C9H7NO2/c11-5-6-4-10-9-2-1-7(12)3-8(6)9/h1-5,10,12H
• InChIKey: MACGYEHQAHCRRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 5-hydroxy-1H-indole-3-carbaldehyde
• Synonyms: 5-Hydroxy-1H-indole-3-carbaldehyde

Database IDs

• CAS Number: 3414-19-5
• PubChem SID: 180678993
• PubChem CID: 5324534

CALCULATED PROPERTIES

• Acid pKa: 9.113953
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4808398
• LogD (pH = 7.4): 1.4726859
• Log P: 1.4809449
• Molar Refractivity: 45.7094 cm^3
• Polarizability: 18.037264 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%