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

• ChemBase ID: 16137
• Molecular Formular: C11H11NO
• Molecular Mass: 173.21114
• Monoisotopic Mass: 173.08406398
• SMILES: c1(c([nH]c2c1cc(cc2)C)C)C=O
• Canonical SMILES: O=Cc1c(C)[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C11H11NO/c1-7-3-4-11-9(5-7)10(6-13)8(2)12-11/h3-6,12H,1-2H3
• InChIKey: XZAZUQNNIBOTFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 61364-25-8
• MDL Number: MFCD06800613
• PubChem SID: 160979444
• PubChem CID: 3155969

CALCULATED PROPERTIES

• Acid pKa: 14.002534
• 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: 21.00272 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