tert-butyl 6-amino-1H-indole-1-carboxylate

• ChemBase ID: 288379
• Molecular Formular: C13H16N2O2
• Molecular Mass: 232.27834
• Monoisotopic Mass: 232.12117776
• SMILES: O=C(n1ccc2c1cc(N)cc2)OC(C)(C)C
• Canonical SMILES: Nc1ccc2c(c1)n(cc2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H16N2O2/c1-13(2,3)17-12(16)15-7-6-9-4-5-10(14)8-11(9)15/h4-8H,14H2,1-3H3
• InChIKey: KYZMFSVVFOVRNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 6-amino-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 6-aminoindole-1-carboxylate
• Synonyms: tert-Butyl 6-amino-1H-indole-1-carboxylate; 1-BOC-6-AMINOINDOLE

Database IDs

• CAS Number: 219508-62-0
• PubChem SID: 180673910
• PubChem CID: 22240525

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2330303
• LogD (pH = 7.4): 2.2361023
• Log P: 2.2361417
• Molar Refractivity: 66.5444 cm^3
• Polarizability: 26.624632 Å^3
• Polar Surface Area: 57.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%