ethyl 6-chloro-3-hydroxy-1H-indole-2-carboxylate

• ChemBase ID: 810724
• Molecular Formular: C11H10ClNO3
• Molecular Mass: 239.655
• Monoisotopic Mass: 239.03492087
• SMILES: c1(c(c2ccc(cc2[nH]1)Cl)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1O)ccc(c2)Cl
• InChI: InChI=1S/C11H10ClNO3/c1-2-16-11(15)9-10(14)7-4-3-6(12)5-8(7)13-9/h3-5,13-14H,2H2,1H3
• InChIKey: FLSIBDXQAOHFCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-chloro-3-hydroxy-1H-indole-2-carboxylate
• IUPAC Traditional name: ethyl 6-chloro-3-hydroxy-1H-indole-2-carboxylate
• Synonyms: 6-CHLORO-3-HYDROXY-1H-INDOLE-2-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 153501-26-9

CALCULATED PROPERTIES

• Acid pKa: 9.340072
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.302712
• LogD (pH = 7.4): 3.2979348
• Log P: 3.3027732
• Molar Refractivity: 60.5816 cm^3
• Polarizability: 24.292982 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%