ethyl 6-bromo-1H-indole-2-carboxylate

• ChemBase ID: 43418
• Molecular Formular: C11H10BrNO2
• Molecular Mass: 268.1066
• Monoisotopic Mass: 266.98949057
• SMILES: c1([nH]c2c(c1)ccc(c2)Br)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2c([nH]1)cc(cc2)Br
• InChI: InChI=1S/C11H10BrNO2/c1-2-15-11(14)10-5-7-3-4-8(12)6-9(7)13-10/h3-6,13H,2H2,1H3
• InChIKey: FVMZWWFKRMBNSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-bromo-1H-indole-2-carboxylate
• IUPAC Traditional name: ethyl 6-bromo-1H-indole-2-carboxylate
• Synonyms: Ethyl 6-bromoindole-2-carboxylate; 6-Bromo-2-(ethoxylcarbonyl)-1H-indole; Ethyl 6-bromo-1H-indole-2-carboxylate

Database IDs

• CAS Number: 103858-53-3
• MDL Number: MFCD03094942
• PubChem SID: 162048181
• PubChem CID: 7009496

CALCULATED PROPERTIES

• Acid pKa: 10.982136
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.121045
• LogD (pH = 7.4): 3.1209466
• Log P: 3.1210465
• Molar Refractivity: 61.4187 cm^3
• Polarizability: 24.540771 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): 3.96

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%