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

• ChemBase ID: 810727
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: c1(c(c2cc(ccc2[nH]1)C)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1O)cc(cc2)C
• InChI: InChI=1S/C12H13NO3/c1-3-16-12(15)10-11(14)8-6-7(2)4-5-9(8)13-10/h4-6,13-14H,3H2,1-2H3
• InChIKey: NPHRLVAQFDBZNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-hydroxy-5-methyl-1H-indole-2-carboxylate
• IUPAC Traditional name: ethyl 3-hydroxy-5-methyl-1H-indole-2-carboxylate
• Synonyms: 5-METHYL-3-HYDROXY-1H-INDOLE-2-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 1060803-17-9

CALCULATED PROPERTIES

• Acid pKa: 9.657513
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2121203
• LogD (pH = 7.4): 3.209808
• Log P: 3.2121499
• Molar Refractivity: 60.818 cm^3
• Polarizability: 24.172771 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%