tert-butyl 6-methoxy-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-1-carboxylate

• ChemBase ID: 290763
• Molecular Formular: C20H28BNO5
• Molecular Mass: 373.25102
• Monoisotopic Mass: 373.2060534
• SMILES: O=C(n1cc(B2OC(C)(C)C(C)(C)O2)c2c1cc(OC)cc2)OC(C)(C)C
• Canonical SMILES: COc1ccc2c(c1)n(cc2B1OC(C(O1)(C)C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C20H28BNO5/c1-18(2,3)25-17(23)22-12-15(14-10-9-13(24-8)11-16(14)22)21-26-19(4,5)20(6,7)27-21/h9-12H,1-8H3
• InChIKey: NEVYMHCTIQBRQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 6-methoxy-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 6-methoxy-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
• Synonyms: tert-Butyl 6-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-1-carboxylate

Database IDs

• CAS Number: 1256360-00-5
• MDL Number: MFCD14155740
• PubChem SID: 180676294
• PubChem CID: 53217219

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.7337
• LogD (pH = 7.4): 4.7337
• Log P: 4.7337
• Molar Refractivity: 97.9623 cm^3
• Polarizability: 41.678917 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%