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

• ChemBase ID: 74164
• Molecular Formular: C19H19NO3
• Molecular Mass: 309.35906
• Monoisotopic Mass: 309.13649347
• SMILES: n1(c2c(cc(cc2)O)c(c1CC)C(=O)OC)Cc1ccccc1
• Canonical SMILES: COC(=O)c1c(CC)n(c2c1cc(O)cc2)Cc1ccccc1
• InChI: InChI=1S/C19H19NO3/c1-3-16-18(19(22)23-2)15-11-14(21)9-10-17(15)20(16)12-13-7-5-4-6-8-13/h4-11,21H,3,12H2,1-2H3
• InChIKey: XPFDPBGCKRPUGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 184705-03-1
• MDL Number: MFCD00816712
• PubChem SID: 162039083
• PubChem CID: 2736817

CALCULATED PROPERTIES

• Acid pKa: 9.491145
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.442108
• LogD (pH = 7.4): 4.438668
• Log P: 4.4421525
• Molar Refractivity: 90.3337 cm^3
• Polarizability: 35.539375 Å^3
• Polar Surface Area: 51.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199-200°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%