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

• ChemBase ID: 290752
• Molecular Formular: C19H26BNO4
• Molecular Mass: 343.22504
• Monoisotopic Mass: 343.19548872
• SMILES: O=C(n1cc(B2OC(C)(C)C(C)(C)O2)c2c1cccc2)OC(C)(C)C
• Canonical SMILES: O=C(n1cc(c2c1cccc2)B1OC(C(O1)(C)C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C19H26BNO4/c1-17(2,3)23-16(22)21-12-14(13-10-8-9-11-15(13)21)20-24-18(4,5)19(6,7)25-20/h8-12H,1-7H3
• InChIKey: WWMZOMHUEMTTQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 942070-45-3
• PubChem SID: 180676283
• PubChem CID: 49758860

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.9864
• LogD (pH = 7.4): 4.9864
• Log P: 4.9864
• Molar Refractivity: 91.4991 cm^3
• Polarizability: 39.170666 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%