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

• ChemBase ID: 36005
• Molecular Formular: C17H14BrNO2
• Molecular Mass: 344.20256
• Monoisotopic Mass: 343.02079069
• SMILES: c1(ccc2[nH]c(c(c2c1)c1ccccc1)C(=O)OCC)Br
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1c1ccccc1)cc(cc2)Br
• InChI: InChI=1S/C17H14BrNO2/c1-2-21-17(20)16-15(11-6-4-3-5-7-11)13-10-12(18)8-9-14(13)19-16/h3-10,19H,2H2,1H3
• InChIKey: LAQGUIOKBUYJOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-bromo-3-phenyl-1H-indole-2-carboxylate
• IUPAC Traditional name: ethyl 5-bromo-3-phenyl-1H-indole-2-carboxylate
• Synonyms: Ethyl 5-bromo-3-phenyl-1H-indole-2-carboxylate

Database IDs

• MDL Number: MFCD00411468
• PubChem SID: 160999312
• PubChem CID: 949871

CALCULATED PROPERTIES

• Acid pKa: 11.291884
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.7682714
• LogD (pH = 7.4): 4.768223
• Log P: 4.768272
• Molar Refractivity: 86.5549 cm^3
• Polarizability: 35.398262 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false