tert-butyl 6-(benzyloxy)-1H-indole-1-carboxylate

• ChemBase ID: 75608
• Molecular Formular: C20H21NO3
• Molecular Mass: 323.38564
• Monoisotopic Mass: 323.15214354
• SMILES: n1(c2c(ccc(c2)OCc2ccccc2)cc1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(n1ccc2c1cc(OCc1ccccc1)cc2)OC(C)(C)C
• InChI: InChI=1S/C20H21NO3/c1-20(2,3)24-19(22)21-12-11-16-9-10-17(13-18(16)21)23-14-15-7-5-4-6-8-15/h4-13H,14H2,1-3H3
• InChIKey: SRPBCFXYURDQFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 6-(benzyloxy)-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 6-(benzyloxy)indole-1-carboxylate
• Synonyms: tert-Butyl 6-(benzyloxy)-1H-indole-1-carboxylate; 6-(Benzyloxy)-1H-indole, N-BOC protected

Database IDs

• CAS Number: 933474-39-6
• MDL Number: MFCD09801032
• PubChem SID: 162040526
• PubChem CID: 16110261

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.6318693
• LogD (pH = 7.4): 4.6318693
• Log P: 4.6318693
• Molar Refractivity: 92.9198 cm^3
• Polarizability: 37.61691 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant