methyl 5-hydroxy-1,2-dimethyl-1H-indole-3-carboxylate

• ChemBase ID: 235130
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: c1(c(n(c2c1cc(cc2)O)C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(C)n(c2c1cc(O)cc2)C
• InChI: InChI=1S/C12H13NO3/c1-7-11(12(15)16-3)9-6-8(14)4-5-10(9)13(7)2/h4-6,14H,1-3H3
• InChIKey: JTPMSTFUJJHJRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-hydroxy-1,2-dimethyl-1H-indole-3-carboxylate
• IUPAC Traditional name: methyl 5-hydroxy-1,2-dimethylindole-3-carboxylate
• Synonyms: methyl 5-hydroxy-1,2-dimethyl-1H-indole-3-carboxylate

Database IDs

• MDL Number: MFCD00731606
• PubChem SID: 164291040
• PubChem CID: 612991

CALCULATED PROPERTIES

• Acid pKa: 9.491997
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.195113
• LogD (pH = 7.4): 2.1916792
• Log P: 2.1951568
• Molar Refractivity: 61.1971 cm^3
• Polarizability: 24.08387 Å^3
• Polar Surface Area: 51.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 - 225°C
• Hydrophobicity(logP): 2.919

Product Information

• Purity: 95%