tert-butyl 5-cyano-3-(hydroxymethyl)-1H-indole-1-carboxylate

• ChemBase ID: 66332
• Molecular Formular: C15H16N2O3
• Molecular Mass: 272.29914
• Monoisotopic Mass: 272.11609238
• SMILES: n1(cc(c2cc(ccc12)C#N)CO)C(=O)OC(C)(C)C
• Canonical SMILES: OCc1cn(c2c1cc(C#N)cc2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H16N2O3/c1-15(2,3)20-14(19)17-8-11(9-18)12-6-10(7-16)4-5-13(12)17/h4-6,8,18H,9H2,1-3H3
• InChIKey: CWAWIDMLDLCCNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-cyano-3-(hydroxymethyl)-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 5-cyano-3-(hydroxymethyl)indole-1-carboxylate
• Synonyms: 5-Cyano-3-(hydroxymethyl)-1H-indole-1-carboxylic acid tert-butyl ester; 5-Cyano-3-(hydroxymethyl)-1H-indole, N-BOC protected 95+%; 1-Boc-5-Cyano-3-hydroxymethylindole

Database IDs

• CAS Number: 914349-11-4
• MDL Number: MFCD05864719
• PubChem SID: 162032070
• PubChem CID: 40428538

CALCULATED PROPERTIES

• Acid pKa: 14.904638
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.153814
• LogD (pH = 7.4): 2.153814
• Log P: 2.153814
• Molar Refractivity: 74.3815 cm^3
• Polarizability: 29.770155 Å^3
• Polar Surface Area: 75.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%