tert-butyl 2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-1-carboxylate

• ChemBase ID: 812311
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: c1(cc2C(=O)CCCc2n1C(=O)OC(C)(C)C)C
• Canonical SMILES: O=C1CCCc2c1cc(n2C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C14H19NO3/c1-9-8-10-11(6-5-7-12(10)16)15(9)13(17)18-14(2,3)4/h8H,5-7H2,1-4H3
• InChIKey: NBZLWQRIGYDFRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-methyl-4-oxo-6,7-dihydro-5H-indole-1-carboxylate
• Synonyms: N-BOC-2-METHYL-4-OXO-4,5,6,7-TETRAHYDROINDOLE

Database IDs

• CAS Number: 887586-97-2

CALCULATED PROPERTIES

• Acid pKa: 16.088442
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3177238
• LogD (pH = 7.4): 2.3177238
• Log P: 2.3177238
• Molar Refractivity: 68.9662 cm^3
• Polarizability: 26.44859 Å^3
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%