1-methyl-1H-indole-5-carbaldehyde

• ChemBase ID: 34009
• Molecular Formular: C10H9NO
• Molecular Mass: 159.18456
• Monoisotopic Mass: 159.06841391
• SMILES: n1(c2c(cc1)cc(C=O)cc2)C
• Canonical SMILES: O=Cc1ccc2c(c1)ccn2C
• InChI: InChI=1S/C10H9NO/c1-11-5-4-9-6-8(7-12)2-3-10(9)11/h2-7H,1H3
• InChIKey: XIVDZBIBWGQOTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-indole-5-carbaldehyde
• IUPAC Traditional name: 1-methylindole-5-carbaldehyde
• Synonyms: 1-Methyl-1H-indole-5-carbaldehyde; 1-Methyl-1H-indole-5-carboxaldehyde 97%

Database IDs

• CAS Number: 90923-75-4
• MDL Number: MFCD08271908
• PubChem SID: 160997316
• PubChem CID: 7537534

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: 19.229805 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-86°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Irritant/Light Sensitive/Store under Argon/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 97%