5-bromo-1-methyl-1H-indole-3-carbaldehyde

• ChemBase ID: 36955
• Molecular Formular: C10H8BrNO
• Molecular Mass: 238.08062
• Monoisotopic Mass: 236.97892588
• SMILES: c1(ccc2c(c1)c(cn2C)C=O)Br
• Canonical SMILES: O=Cc1cn(c2c1cc(Br)cc2)C
• InChI: InChI=1S/C10H8BrNO/c1-12-5-7(6-13)9-4-8(11)2-3-10(9)12/h2-6H,1H3
• InChIKey: NZJJLQUTQOICBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-methyl-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 5-bromo-1-methylindole-3-carbaldehyde
• Synonyms: 5-Bromo-1-methyl-1H-indole-3-carbaldehyde

Database IDs

• CAS Number: 10102-94-0
• MDL Number: MFCD03906373
• PubChem SID: 161000262
• PubChem CID: 778451

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.776939
• LogD (pH = 7.4): 2.776939
• Log P: 2.776939
• Molar Refractivity: 56.248 cm^3
• Polarizability: 21.901499 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%