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The molecular formula is C20H22BNO5.
The molecular weight is 367.2 g/mol.
The IUPAC name is [1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxyindol-2-yl]boronic acid.
The InChI is InChI=1S/C20H22BNO5/c1-20(2,3)27-19(23)22-16-10-7-11-17(15(16)12-18(22)21(24)25)26-13-14-8-5-4-6-9-14/h4-12,24-25H,13H2,1-3H3.
The InChIKey is YXJBIADEQVCONT-UHFFFAOYSA-N.
The canonical SMILES is B(C1=CC2=C(N1C(=O)OC(C)(C)C)C=CC=C2OCC3=CC=CC=C3)(O)O.
The CAS number is 850568-52-4.
The hydrogen bond donor count is 2.
The hydrogen bond acceptor count is 5.
The topological polar surface area is 80.9Ų.
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