tert-butyl 3-formyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-1-carboxylate

• ChemBase ID: 84838
• Molecular Formular: C20H26BNO5
• Molecular Mass: 371.23514
• Monoisotopic Mass: 371.19040334
• SMILES: B1(c2ccc3c(c2)c(cn3C(=O)OC(C)(C)C)C=O)OC(C(O1)(C)C)(C)C
• Canonical SMILES: O=Cc1cn(c2c1cc(cc2)B1OC(C(O1)(C)C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C20H26BNO5/c1-18(2,3)25-17(24)22-11-13(12-23)15-10-14(8-9-16(15)22)21-26-19(4,5)20(6,7)27-21/h8-12H,1-7H3
• InChIKey: JESCSZOSDNZDNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-formyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-formyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
• Synonyms: 3-Formylindole-5-boronic acid pinacol ester, N-BOC protected; tert-Butyl 3-formyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-1-carboxylate; N-BOC-3-FORMYL-5-INDOLEBORONIC ACID PINACOL ESTER

Database IDs

• CAS Number: 1025707-92-9
• MDL Number: MFCD07364063
• PubChem SID: 162071954
• PubChem CID: 16414194

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.6619
• LogD (pH = 7.4): 4.6619
• Log P: 4.6619
• Molar Refractivity: 98.0831 cm^3
• Polarizability: 41.05909 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 98%