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

• ChemBase ID: 41869
• Molecular Formular: C17H14ClNO2
• Molecular Mass: 299.75156
• Monoisotopic Mass: 299.07130637
• SMILES: c1(c(c2c([nH]1)ccc(c2)Cl)c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1c1ccccc1)cc(cc2)Cl
• InChI: InChI=1S/C17H14ClNO2/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: FSLOLRKVZPTMHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 21139-32-2
• MDL Number: MFCD00411467
• PubChem SID: 162046632
• PubChem CID: 737953

CALCULATED PROPERTIES

• Acid pKa: 11.262487
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.6035633
• LogD (pH = 7.4): 4.603512
• Log P: 4.603564
• Molar Refractivity: 83.7369 cm^3
• Polarizability: 34.657524 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178 °C; 176-178°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%