tert-butyl 7-chloro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-1-carboxylate

• ChemBase ID: 290760
• Molecular Formular: C19H25BClNO4
• Molecular Mass: 377.6701
• Monoisotopic Mass: 377.15651637
• SMILES: O=C(n1cc(B2OC(C)(C)C(C)(C)O2)c2c1c(Cl)ccc2)OC(C)(C)C
• Canonical SMILES: Clc1cccc2c1n(cc2B1OC(C(O1)(C)C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C19H25BClNO4/c1-17(2,3)24-16(23)22-11-13(12-9-8-10-14(21)15(12)22)20-25-18(4,5)19(6,7)26-20/h8-11H,1-7H3
• InChIKey: BEBXOCOXQGXHIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 7-chloro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 7-chloro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
• Synonyms: tert-Butyl 7-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-1-carboxylate

Database IDs

• CAS Number: 1218790-31-8
• PubChem SID: 180676291
• PubChem CID: 53217208

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.5044
• LogD (pH = 7.4): 5.5044
• Log P: 5.5044
• Molar Refractivity: 96.3039 cm^3
• Polarizability: 41.049103 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%