tert-butyl 5-(hydroxymethyl)-1H-indole-1-carboxylate

• ChemBase ID: 60603
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: c1(ccc2c(c1)ccn2C(=O)OC(C)(C)C)CO
• Canonical SMILES: OCc1ccc2c(c1)ccn2C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H17NO3/c1-14(2,3)18-13(17)15-7-6-11-8-10(9-16)4-5-12(11)15/h4-8,16H,9H2,1-3H3
• InChIKey: XIMLBZMOOXHPJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-(hydroxymethyl)-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 5-(hydroxymethyl)indole-1-carboxylate
• Synonyms: tert-Butyl 5-(hydroxymethyl)-1H-indole-1-carboxylate

Database IDs

• MDL Number: MFCD09834884
• PubChem SID: 162026344
• PubChem CID: 21865484

CALCULATED PROPERTIES

• Acid pKa: 14.915092
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.297718
• LogD (pH = 7.4): 2.2977178
• Log P: 2.297718
• Molar Refractivity: 68.6599 cm^3
• Polarizability: 27.940298 Å^3
• Polar Surface Area: 51.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false