6-bromo-2-(dimethylamino)-1H-indole-3-carbaldehyde

• ChemBase ID: 51030
• Molecular Formular: C11H11BrN2O
• Molecular Mass: 267.12184
• Monoisotopic Mass: 266.00547498
• SMILES: c1(c(c2c([nH]1)cc(cc2)Br)C=O)N(C)C
• Canonical SMILES: O=Cc1c([nH]c2c1ccc(c2)Br)N(C)C
• InChI: InChI=1S/C11H11BrN2O/c1-14(2)11-9(6-15)8-4-3-7(12)5-10(8)13-11/h3-6,13H,1-2H3
• InChIKey: DLQPAJZAWZEHFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-(dimethylamino)-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 6-bromo-2-(dimethylamino)-1H-indole-3-carbaldehyde
• Synonyms: 6-Bromo-2-(dimethylamino)-1H-indole-3-carbaldehyde

Database IDs

• MDL Number: MFCD14584844
• PubChem SID: 162055793
• PubChem CID: 45588425

CALCULATED PROPERTIES

• Acid pKa: 13.2407
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.750449
• LogD (pH = 7.4): 2.7505953
• Log P: 2.7505977
• Molar Refractivity: 65.0332 cm^3
• Polarizability: 24.963125 Å^3
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 241 - 243 °C; 241-243°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%