1-methyl-1H-indole-6-carbaldehyde

• ChemBase ID: 34005
• Molecular Formular: C10H9NO
• Molecular Mass: 159.18456
• Monoisotopic Mass: 159.06841391
• SMILES: n1(c2c(cc1)ccc(c2)C=O)C
• Canonical SMILES: O=Cc1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C10H9NO/c1-11-5-4-9-3-2-8(7-12)6-10(9)11/h2-7H,1H3
• InChIKey: QGAKKGIWURKKHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-indole-6-carbaldehyde
• IUPAC Traditional name: 1-methylindole-6-carbaldehyde
• Synonyms: 1-Methyl-1H-indole-6-carbaldehyde

Database IDs

• CAS Number: 21005-45-8
• MDL Number: MFCD08690251
• PubChem SID: 160997312
• PubChem CID: 14835679

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.008186
• LogD (pH = 7.4): 2.008186
• Log P: 2.008186
• Molar Refractivity: 48.6252 cm^3
• Polarizability: 19.232372 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%