1-methyl-1H-indole-4-carbaldehyde

• ChemBase ID: 34010
• Molecular Formular: C10H9NO
• Molecular Mass: 159.18456
• Monoisotopic Mass: 159.06841391
• SMILES: n1(c2c(cc1)c(C=O)ccc2)C
• Canonical SMILES: O=Cc1cccc2c1ccn2C
• InChI: InChI=1S/C10H9NO/c1-11-6-5-9-8(7-12)3-2-4-10(9)11/h2-7H,1H3
• InChIKey: GFTNSZIYQMJJMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-indole-4-carbaldehyde
• IUPAC Traditional name: 1-methylindole-4-carbaldehyde
• Synonyms: 1-Methyl-1H-indole-4-carbaldehyde

Database IDs

• CAS Number: 133994-99-7
• MDL Number: MFCD08690261
• PubChem SID: 160997317
• PubChem CID: 17221111

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: 19.234074 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: 95+%; 97%