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

• ChemBase ID: 276926
• Molecular Formular: C19H19NO3
• Molecular Mass: 309.35906
• Monoisotopic Mass: 309.13649347
• SMILES: c1(c(n(c2c1cc(cc2)O)Cc1ccccc1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(C)n(c2c1cc(O)cc2)Cc1ccccc1
• InChI: InChI=1S/C19H19NO3/c1-3-23-19(22)18-13(2)20(12-14-7-5-4-6-8-14)17-10-9-15(21)11-16(17)18/h4-11,21H,3,12H2,1-2H3
• InChIKey: DGTIEXDBQRVGSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00397260
• PubChem SID: 164332836
• PubChem CID: 628089

CALCULATED PROPERTIES

• Acid pKa: 9.491432
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.276394
• LogD (pH = 7.4): 4.272956
• Log P: 4.2764378
• Molar Refractivity: 90.5583 cm^3
• Polarizability: 35.53982 Å^3
• Polar Surface Area: 51.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): 4.966

Product Information

• Purity: 95%