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

• ChemBase ID: 53716
• Molecular Formular: C11H11BrN2O
• Molecular Mass: 267.12184
• Monoisotopic Mass: 266.00547498
• SMILES: c1(c([nH]c2c1c(Br)ccc2)N(C)C)C=O
• Canonical SMILES: O=Cc1c([nH]c2c1c(Br)ccc2)N(C)C
• InChI: InChI=1S/C11H11BrN2O/c1-14(2)11-7(6-15)10-8(12)4-3-5-9(10)13-11/h3-6,13H,1-2H3
• InChIKey: ORKMDPOYPDKYCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-(dimethylamino)-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 4-bromo-2-(dimethylamino)-1H-indole-3-carbaldehyde
• Synonyms: 4-Bromo-2-(dimethylamino)-1H-indole-3-carbaldehyde

Database IDs

• MDL Number: MFCD18157676
• PubChem SID: 162058479
• PubChem CID: 53396484

CALCULATED PROPERTIES

• Acid pKa: 13.25971
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7504663
• LogD (pH = 7.4): 2.7505956
• Log P: 2.7505977
• Molar Refractivity: 65.0332 cm^3
• Polarizability: 24.966812 Å^3
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 155 °C; 154-155°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%