ethyl 3-bromo-1-methyl-1H-indole-2-carboxylate

• ChemBase ID: 42973
• Molecular Formular: C12H12BrNO2
• Molecular Mass: 282.13318
• Monoisotopic Mass: 281.00514063
• SMILES: c1(n(c2c(c1Br)cccc2)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(Br)c2c(n1C)cccc2
• InChI: InChI=1S/C12H12BrNO2/c1-3-16-12(15)11-10(13)8-6-4-5-7-9(8)14(11)2/h4-7H,3H2,1-2H3
• InChIKey: HGXAKECCOMBDMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-bromo-1-methyl-1H-indole-2-carboxylate
• IUPAC Traditional name: ethyl 3-bromo-1-methylindole-2-carboxylate
• Synonyms: Ethyl 3-bromo-1-methyl-1H-indole-2-carboxylate

Database IDs

• CAS Number: 521276-41-5
• MDL Number: MFCD11840987
• PubChem SID: 162047736
• PubChem CID: 40148046

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3447225
• LogD (pH = 7.4): 3.3447225
• Log P: 3.3447225
• Molar Refractivity: 66.3154 cm^3
• Polarizability: 26.30087 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%