7-methyl-1H-indole-2-carbaldehyde

• ChemBase ID: 15619
• Molecular Formular: C10H9NO
• Molecular Mass: 159.18456
• Monoisotopic Mass: 159.06841391
• SMILES: c1ccc2c(c1C)[nH]c(c2)C=O
• Canonical SMILES: O=Cc1cc2c([nH]1)c(C)ccc2
• InChI: InChI=1S/C10H9NO/c1-7-3-2-4-8-5-9(6-12)11-10(7)8/h2-6,11H,1H3
• InChIKey: WEAKVBPGCWZRSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-1H-indole-2-carbaldehyde
• IUPAC Traditional name: 7-methyl-1H-indole-2-carbaldehyde
• Synonyms: 7-Methyl-1H-indole-2-carbaldehyde

Database IDs

• CAS Number: 1796-37-8
• MDL Number: MFCD06801044
• PubChem SID: 160978926
• PubChem CID: 23004690

CALCULATED PROPERTIES

• Acid pKa: 13.101775
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2179327
• LogD (pH = 7.4): 2.217932
• Log P: 2.2179327
• Molar Refractivity: 48.6472 cm^3
• Polarizability: 19.240492 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