ethyl 4-bromo-1H-indole-2-carboxylate

• ChemBase ID: 67817
• Molecular Formular: C11H10BrNO2
• Molecular Mass: 268.1066
• Monoisotopic Mass: 266.98949057
• SMILES: [nH]1c(cc2c(cccc12)Br)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2c([nH]1)cccc2Br
• InChI: InChI=1S/C11H10BrNO2/c1-2-15-11(14)10-6-7-8(12)4-3-5-9(7)13-10/h3-6,13H,2H2,1H3
• InChIKey: KNPDUPLMXYEJAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-bromo-1H-indole-2-carboxylate
• IUPAC Traditional name: ethyl 4-bromo-1H-indole-2-carboxylate
• Synonyms: Ethyl 4-bromo-1H-indole-2-carboxylate

Database IDs

• CAS Number: 103858-52-2
• MDL Number: MFCD12174997
• PubChem SID: 162033552
• PubChem CID: 10989255

CALCULATED PROPERTIES

• Acid pKa: 10.962012
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.121045
• LogD (pH = 7.4): 3.120942
• Log P: 3.1210465
• Molar Refractivity: 61.4187 cm^3
• Polarizability: 24.544296 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%