2,3-dimethyl-1H-indole-5-carbaldehyde

• ChemBase ID: 38165
• Molecular Formular: C11H11NO
• Molecular Mass: 173.21114
• Monoisotopic Mass: 173.08406398
• SMILES: c1(ccc2c(c1)c(c([nH]2)C)C)C=O
• Canonical SMILES: O=Cc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C11H11NO/c1-7-8(2)12-11-4-3-9(6-13)5-10(7)11/h3-6,12H,1-2H3
• InChIKey: DSPUJWRECLSVSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl-1H-indole-5-carbaldehyde
• IUPAC Traditional name: 2,3-dimethyl-1H-indole-5-carbaldehyde
• Synonyms: 2,3-Dimethyl-1H-indole-5-carbaldehyde

Database IDs

• MDL Number: MFCD12028463
• PubChem SID: 161001472
• PubChem CID: 12395069

CALCULATED PROPERTIES

• Acid pKa: 17.080105
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4974928
• LogD (pH = 7.4): 2.4974928
• Log P: 2.4974928
• Molar Refractivity: 53.9194 cm^3
• Polarizability: 20.996523 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false