1-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-indol-1-yl]ethan-1-one

• ChemBase ID: 815655
• Molecular Formular: C16H22BNO3
• Molecular Mass: 287.16178
• Monoisotopic Mass: 287.16927397
• SMILES: C(=O)(C)N1CCc2cc(ccc12)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC(=O)N1CCc2c1ccc(c2)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C16H22BNO3/c1-11(19)18-9-8-12-10-13(6-7-14(12)18)17-20-15(2,3)16(4,5)21-17/h6-7,10H,8-9H2,1-5H3
• InChIKey: UXKBEEFKAJIQLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-indol-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]ethanone
• Synonyms: 1-(5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolin-1-yl)ethanone

Database IDs

• CAS Number: 937591-32-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9775
• LogD (pH = 7.4): 2.9775
• Log P: 2.9775
• Molar Refractivity: 77.0016 cm^3
• Polarizability: 31.827427 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%