ethyl 5,7-dichloro-1H-indole-2-carboxylate

• ChemBase ID: 88710
• Molecular Formular: C11H9Cl2NO2
• Molecular Mass: 258.10066
• Monoisotopic Mass: 257.00103389
• SMILES: [nH]1c2c(cc(cc2Cl)Cl)cc1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2c([nH]1)c(Cl)cc(c2)Cl
• InChI: InChI=1S/C11H9Cl2NO2/c1-2-16-11(15)9-4-6-3-7(12)5-8(13)10(6)14-9/h3-5,14H,2H2,1H3
• InChIKey: CJYGKZGQACYLTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5,7-dichloro-1H-indole-2-carboxylate
• IUPAC Traditional name: ethyl 5,7-dichloro-1H-indole-2-carboxylate
• Synonyms: 5,7-Dichloro-2-(ethoxycarbonyl)-1H-indole; Ethyl 5,7-dichloro-1H-indole-2-carboxylate

Database IDs

• CAS Number: 4792-70-5
• MDL Number: MFCD03084730
• PubChem SID: 162075629
• PubChem CID: 4715423

CALCULATED PROPERTIES

• Acid pKa: 10.096277
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5603735
• LogD (pH = 7.4): 3.5596173
• Log P: 3.5603833
• Molar Refractivity: 63.4055 cm^3
• Polarizability: 25.579538 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant