tert-butyl 5-(benzyloxy)-3-bromo-1H-indole-1-carboxylate

• ChemBase ID: 78098
• Molecular Formular: C20H20BrNO3
• Molecular Mass: 402.2817
• Monoisotopic Mass: 401.06265551
• SMILES: n1(c2ccc(cc2c(c1)Br)OCc1ccccc1)C(=O)OC(C)(C)C
• Canonical SMILES: Brc1cn(c2c1cc(OCc1ccccc1)cc2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C20H20BrNO3/c1-20(2,3)25-19(23)22-12-17(21)16-11-15(9-10-18(16)22)24-13-14-7-5-4-6-8-14/h4-12H,13H2,1-3H3
• InChIKey: NHBAORGFRKXFIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-(benzyloxy)-3-bromo-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 5-(benzyloxy)-3-bromoindole-1-carboxylate
• Synonyms: tert-Butyl 5-(benzyloxy)-3-bromo-1H-indole-1-carboxylate; 5-(Benzyloxy)-3-bromo-1-(tert-butoxycarbonyl)-1H-indole; 5-(Benzyloxy)-3-bromo-1H-indole, N-BOC protected 98%

Database IDs

• CAS Number: 914349-28-3
• MDL Number: MFCD05864770
• PubChem SID: 162042920
• PubChem CID: 40428554

CALCULATED PROPERTIES

• LogD (pH = 7.4): 5.4006224
• Log P: 5.4006224
• Molar Refractivity: 100.5426 cm^3
• Polarizability: 40.27513 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.4006224

PROPERTIES

Safety Information

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