methyl 2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-4-carboxylate

• ChemBase ID: 291068
• Molecular Formular: C16H20BNO4
• Molecular Mass: 301.1453
• Monoisotopic Mass: 301.14853853
• SMILES: O=C(c1cccc2c1cc(B1OC(C)(C)C(C)(C)O1)[nH]2)OC
• Canonical SMILES: COC(=O)c1cccc2c1cc([nH]2)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C16H20BNO4/c1-15(2)16(3,4)22-17(21-15)13-9-11-10(14(19)20-5)7-6-8-12(11)18-13/h6-9,18H,1-5H3
• InChIKey: DBUOXHIKCAIAHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1072811-67-6
• PubChem SID: 180676599
• PubChem CID: 53217126

CALCULATED PROPERTIES

• Acid pKa: 10.919072
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0920987
• LogD (pH = 7.4): 4.0919847
• Log P: 4.0921
• Molar Refractivity: 78.0782 cm^3
• Polarizability: 33.638657 Å^3
• Polar Surface Area: 60.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%