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

• ChemBase ID: 252481
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: c1([nH]c2c(c1O)cccc2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1O)cccc2
• InChI: InChI=1S/C11H11NO3/c1-2-15-11(14)9-10(13)7-5-3-4-6-8(7)12-9/h3-6,12-13H,2H2,1H3
• InChIKey: XSHRJOVZKKCTIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 14370-74-2
• MDL Number: MFCD00666374
• PubChem SID: 164308391
• PubChem CID: 84394

CALCULATED PROPERTIES

• Acid pKa: 9.353777
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6986692
• LogD (pH = 7.4): 2.694033
• Log P: 2.6987286
• Molar Refractivity: 55.7768 cm^3
• Polarizability: 22.409338 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): 2.3

Product Information

• Purity: 95%; 98%