ethyl 5-bromo-1H-indole-2-carboxylate

• ChemBase ID: 43686
• Molecular Formular: C11H10BrNO2
• Molecular Mass: 268.1066
• Monoisotopic Mass: 266.98949057
• SMILES: c1([nH]c2c(c1)cc(cc2)Br)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2c([nH]1)ccc(c2)Br
• InChI: InChI=1S/C11H10BrNO2/c1-2-15-11(14)10-6-7-5-8(12)3-4-9(7)13-10/h3-6,13H,2H2,1H3
• InChIKey: LWRLKENDQISGEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-bromo-1H-indole-2-carboxylate
• IUPAC Traditional name: ethyl 5-bromo-1H-indole-2-carboxylate
• Synonyms: Ethyl 5-bromo-1H-indole-2-carboxylate; 5-Bromo-2-(ethoxycarbonyl)-1H-indole; 5-Bromoindole-2-carboxylic acid ethyl ester; Ethyl 5-bromoindole-2-carboxylate; 5-BROMOINDOLE-2-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 16732-70-0
• MDL Number: MFCD00022701
• PubChem SID: 162048449
• PubChem CID: 259091

CALCULATED PROPERTIES

• Acid pKa: 11.163764
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1210456
• LogD (pH = 7.4): 3.1209807
• Log P: 3.1210465
• Molar Refractivity: 61.4187 cm^3
• Polarizability: 24.54053 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163-167 °C; 163-167°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Keep Cold/Store under Argon
• German water hazard class: 3
• TSCA Listed: false
• Storage Temperature: 2-8°C

Product Information

• Purity: >95%; 95%; 95+%; 98%
• Empirical Formula (Hill Notation): C11H10BrNO2

DETAILS

Sigma Aldrich - 724718

Packaging
1 g in glass bottle