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

• ChemBase ID: 101484
• Molecular Formular: C10H9NO
• Molecular Mass: 159.18456
• Monoisotopic Mass: 159.06841391
• SMILES: n1(c2c(C=O)cccc2cc1)C
• Canonical SMILES: O=Cc1cccc2c1n(C)cc2
• InChI: InChI=1S/C10H9NO/c1-11-6-5-8-3-2-4-9(7-12)10(8)11/h2-7H,1H3
• InChIKey: JOBIAZYEJOMXEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 69047-36-5
• MDL Number: MFCD11109329
• PubChem SID: 162086782
• PubChem CID: 11040979

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: 19.233353 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%