tert-butyl 4-acetyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-1-carboxylate

• ChemBase ID: 291551
• Molecular Formular: C21H28BNO5
• Molecular Mass: 385.26172
• Monoisotopic Mass: 385.2060534
• SMILES: O=C(n1cc(B2OC(C)(C)C(C)(C)O2)c2c1cccc2C(=O)C)OC(C)(C)C
• Canonical SMILES: CC(=O)c1cccc2c1c(cn2C(=O)OC(C)(C)C)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C21H28BNO5/c1-13(24)14-10-9-11-16-17(14)15(12-23(16)18(25)26-19(2,3)4)22-27-20(5,6)21(7,8)28-22/h9-12H,1-8H3
• InChIKey: VBETXURZVGQYIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-acetyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-acetyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
• Synonyms: tert-Butyl 4-acetyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-1-carboxylate

Database IDs

• CAS Number: 1256359-97-3
• MDL Number: MFCD16036141
• PubChem SID: 180677082
• PubChem CID: 70700255

CALCULATED PROPERTIES

• Acid pKa: 15.7687645
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.2949
• LogD (pH = 7.4): 4.2949
• Log P: 4.2949
• Molar Refractivity: 101.9019 cm^3
• Polarizability: 42.9038 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%