5-hydroxy-2-methyl-1H-indole-3-carbaldehyde

• ChemBase ID: 36030
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: c1(ccc2[nH]c(c(c2c1)C=O)C)O
• Canonical SMILES: O=Cc1c(C)[nH]c2c1cc(O)cc2
• InChI: InChI=1S/C10H9NO2/c1-6-9(5-12)8-4-7(13)2-3-10(8)11-6/h2-5,11,13H,1H3
• InChIKey: VZXIOENIXSKBHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-2-methyl-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 5-hydroxy-2-methyl-1H-indole-3-carbaldehyde
• Synonyms: 5-Hydroxy-2-methyl-1H-indole-3-carbaldehyde

Database IDs

• CAS Number: 412021-98-8
• MDL Number: MFCD12027461
• PubChem SID: 160999337
• PubChem CID: 25219845

CALCULATED PROPERTIES

• Acid pKa: 9.113901
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6804012
• LogD (pH = 7.4): 1.6722463
• Log P: 1.6805061
• Molar Refractivity: 50.8591 cm^3
• Polarizability: 19.801369 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false