tert-butyl N-(1H-indol-7-yl)carbamate

• ChemBase ID: 800879
• Molecular Formular: C13H16N2O2
• Molecular Mass: 232.27834
• Monoisotopic Mass: 232.12117776
• SMILES: N(C(=O)OC(C)(C)C)c1cccc2cc[nH]c12
• Canonical SMILES: O=C(OC(C)(C)C)Nc1cccc2c1[nH]cc2
• InChI: InChI=1S/C13H16N2O2/c1-13(2,3)17-12(16)15-10-6-4-5-9-7-8-14-11(9)10/h4-8,14H,1-3H3,(H,15,16)
• InChIKey: MPLIGTYBXHCNHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(1H-indol-7-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(1H-indol-7-yl)carbamate
• Synonyms: (1H-Indol-7-yl)-carbamic acid tert-butyl ester

Database IDs

• CAS Number: 886365-44-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9829688
• LogD (pH = 7.4): 2.9829645
• Log P: 2.982969
• Molar Refractivity: 67.4367 cm^3
• Polarizability: 26.633911 Å^3
• Polar Surface Area: 54.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.359723

PROPERTIES

Product Information

• Purity: 97%