3,7-dimethyl-1H-indole-2-carbaldehyde

• ChemBase ID: 30612
• Molecular Formular: C11H11NO
• Molecular Mass: 173.21114
• Monoisotopic Mass: 173.08406398
• SMILES: [nH]1c(c(c2c1c(ccc2)C)C)C=O
• Canonical SMILES: O=Cc1[nH]c2c(c1C)cccc2C
• InChI: InChI=1S/C11H11NO/c1-7-4-3-5-9-8(2)10(6-13)12-11(7)9/h3-6,12H,1-2H3
• InChIKey: KFMJRJKKDWLVBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dimethyl-1H-indole-2-carbaldehyde
• IUPAC Traditional name: 3,7-dimethyl-1H-indole-2-carbaldehyde
• Synonyms: 3,7-Dimethyl-1H-indole-2-carbaldehyde

Database IDs

• CAS Number: 1463-72-5
• MDL Number: MFCD08361796
• PubChem SID: 160993919
• PubChem CID: 17750926

CALCULATED PROPERTIES

• Acid pKa: 14.2193165
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.731354
• LogD (pH = 7.4): 2.731354
• Log P: 2.731354
• Molar Refractivity: 53.6884 cm^3
• Polarizability: 21.006134 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