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

• ChemBase ID: 290755
• Molecular Formular: C20H25BN2O4
• Molecular Mass: 368.2345
• Monoisotopic Mass: 368.19073769
• SMILES: O=C(n1cc(B2OC(C)(C)C(C)(C)O2)c2c1cc(C#N)cc2)OC(C)(C)C
• Canonical SMILES: N#Cc1ccc2c(c1)n(cc2B1OC(C(O1)(C)C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C20H25BN2O4/c1-18(2,3)25-17(24)23-12-15(14-9-8-13(11-22)10-16(14)23)21-26-19(4,5)20(6,7)27-21/h8-10,12H,1-7H3
• InChIKey: YDIXOIZBVRXBQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1218790-23-8
• PubChem SID: 180676286
• PubChem CID: 53217198

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.8014
• LogD (pH = 7.4): 4.8014
• Log P: 4.8014
• Molar Refractivity: 97.2207 cm^3
• Polarizability: 40.99699 Å^3
• Polar Surface Area: 73.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%