ethyl 3-bromo-5-nitro-1H-indole-2-carboxylate

• ChemBase ID: 54635
• Molecular Formular: C11H9BrN2O4
• Molecular Mass: 313.10416
• Monoisotopic Mass: 311.97456878
• SMILES: c1(c(c2c([nH]1)ccc([N+](=O)[O-])c2)Br)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1Br)cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C11H9BrN2O4/c1-2-18-11(15)10-9(12)7-5-6(14(16)17)3-4-8(7)13-10/h3-5,13H,2H2,1H3
• InChIKey: QCEYECJOGUOZMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-bromo-5-nitro-1H-indole-2-carboxylate
• IUPAC Traditional name: ethyl 3-bromo-5-nitro-1H-indole-2-carboxylate
• Synonyms: 3-Bromo-2-(ethoxycarbonyl)-5-nitro-1H-indole; Ethyl 3-bromo-5-nitro-1H-indole-2-carboxylate 95+%; Ethyl 3-bromo-5-nitro-1H-indole-2-carboxylate

Database IDs

• MDL Number: MFCD18651771
• PubChem SID: 162059398
• PubChem CID: 53396403

CALCULATED PROPERTIES

• Acid pKa: 9.071985
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0609286
• LogD (pH = 7.4): 3.053016
• Log P: 3.0610306
• Molar Refractivity: 68.7434 cm^3
• Polarizability: 26.590055 Å^3
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 258 - 259 °C; 258-259°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Keep Cold
• TSCA Listed: false

Product Information

• Purity: >95%