ethyl 1-ethyl-5-hydroxy-2-methyl-1H-indole-3-carboxylate

• ChemBase ID: 250807
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: c1(c(n(c2c1cc(cc2)O)CC)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c2cc(O)ccc2n(c1C)CC
• InChI: InChI=1S/C14H17NO3/c1-4-15-9(3)13(14(17)18-5-2)11-8-10(16)6-7-12(11)15/h6-8,16H,4-5H2,1-3H3
• InChIKey: FXMYTLXTYCIQED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-ethyl-5-hydroxy-2-methyl-1H-indole-3-carboxylate
• IUPAC Traditional name: ethyl 1-ethyl-5-hydroxy-2-methylindole-3-carboxylate
• Synonyms: ethyl 1-ethyl-5-hydroxy-2-methyl-1H-indole-3-carboxylate

Database IDs

• CAS Number: 49742-74-7
• MDL Number: MFCD00788169
• PubChem SID: 164306717
• PubChem CID: 618997

CALCULATED PROPERTIES

• Acid pKa: 9.491753
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9087288
• LogD (pH = 7.4): 2.905293
• Log P: 2.9087727
• Molar Refractivity: 70.6943 cm^3
• Polarizability: 27.769098 Å^3
• Polar Surface Area: 51.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 3.977

Product Information

• Purity: 95%