7-fluoro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole

• ChemBase ID: 94691
• Molecular Formular: C14H17BFNO2
• Molecular Mass: 261.0996832
• Monoisotopic Mass: 261.13363741
• SMILES: [nH]1c2c(cc(cc2cc1)B1OC(C(O1)(C)C)(C)C)F
• Canonical SMILES: Fc1cc(cc2c1[nH]cc2)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H17BFNO2/c1-13(2)14(3,4)19-15(18-13)10-7-9-5-6-17-12(9)11(16)8-10/h5-8,17H,1-4H3
• InChIKey: UYRCCVKIZZPVAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
• IUPAC Traditional name: 7-fluoro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
• Synonyms: 7-Fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole; 2-(7-Fluoro-1H-indol-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 7-Fluoro-1H-indole-5-boronic acid, pinacol ester

Database IDs

• CAS Number: 837392-56-0
• MDL Number: MFCD20526341
• PubChem SID: 162081345
• PubChem CID: 18450876

CALCULATED PROPERTIES

• Acid pKa: 14.066995
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1413
• LogD (pH = 7.4): 4.1412997
• Log P: 4.1413
• Molar Refractivity: 67.016 cm^3
• Polarizability: 28.858335 Å^3
• Polar Surface Area: 34.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Light Sensitive/Keep Cold/Store under Argon