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

• ChemBase ID: 291073
• Molecular Formular: C15H20BNO3
• Molecular Mass: 273.1352
• Monoisotopic Mass: 273.15362391
• SMILES: CC1(C)C(C)(C)OB(c2[nH]c3c(c2)c(ccc3)OC)O1
• Canonical SMILES: COc1cccc2c1cc([nH]2)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C15H20BNO3/c1-14(2)15(3,4)20-16(19-14)13-9-10-11(17-13)7-6-8-12(10)18-5/h6-9,17H,1-5H3
• InChIKey: IRATVBPKOAAZGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1072811-21-2
• PubChem SID: 180676604
• PubChem CID: 53216787

CALCULATED PROPERTIES

• Acid pKa: 13.022755
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6917999
• LogD (pH = 7.4): 3.6917992
• Log P: 3.6918
• Molar Refractivity: 72.5161 cm^3
• Polarizability: 31.748007 Å^3
• Polar Surface Area: 43.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%