ethyl 4-chloro-1H-indole-2-carboxylate

• ChemBase ID: 797100
• Molecular Formular: C11H10ClNO2
• Molecular Mass: 223.6556
• Monoisotopic Mass: 223.04000625
• SMILES: c1(cc2c(cccc2[nH]1)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2c([nH]1)cccc2Cl
• InChI: InChI=1S/C11H10ClNO2/c1-2-15-11(14)10-6-7-8(12)4-3-5-9(7)13-10/h3-6,13H,2H2,1H3
• InChIKey: XWNVSPGTJSGNPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chloro-1H-indole-2-carboxylate
• IUPAC Traditional name: ethyl 4-chloro-1H-indole-2-carboxylate
• Synonyms: Ethyl 4-chloro-1H-indole-2-carboxylate

Database IDs

• CAS Number: 53590-46-8

CALCULATED PROPERTIES

• Acid pKa: 10.922161
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.956337
• LogD (pH = 7.4): 2.956224
• Log P: 2.9563386
• Molar Refractivity: 58.6007 cm^3
• Polarizability: 23.674915 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%