tert-butyl 4-(benzyloxy)-1H-indole-1-carboxylate

• ChemBase ID: 64196
• Molecular Formular: C20H21NO3
• Molecular Mass: 323.38564
• Monoisotopic Mass: 323.15214354
• SMILES: n1(C(=O)OC(C)(C)C)c2c(cc1)c(OCc1ccccc1)ccc2
• Canonical SMILES: O=C(n1ccc2c1cccc2OCc1ccccc1)OC(C)(C)C
• InChI: InChI=1S/C20H21NO3/c1-20(2,3)24-19(22)21-13-12-16-17(21)10-7-11-18(16)23-14-15-8-5-4-6-9-15/h4-13H,14H2,1-3H3
• InChIKey: LQOPUCBIIURYFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(benzyloxy)-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(benzyloxy)indole-1-carboxylate
• Synonyms: 4-Benzyloxy-1-tert-butoxycarbonylindole

Database IDs

• CAS Number: 903131-59-9
• MDL Number: MFCD08275732
• PubChem SID: 162029935
• PubChem CID: 16427106

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: 37.62139 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%