tert-butyl 6-(benzyloxy)-3-formyl-1H-indole-1-carboxylate

• ChemBase ID: 66314
• Molecular Formular: C21H21NO4
• Molecular Mass: 351.39574
• Monoisotopic Mass: 351.14705816
• SMILES: n1(cc(c2ccc(cc12)OCc1ccccc1)C=O)C(=O)OC(C)(C)C
• Canonical SMILES: O=Cc1cn(c2c1ccc(c2)OCc1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C21H21NO4/c1-21(2,3)26-20(24)22-12-16(13-23)18-10-9-17(11-19(18)22)25-14-15-7-5-4-6-8-15/h4-13H,14H2,1-3H3
• InChIKey: BIGAKQBLDWFYEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 6-(benzyloxy)-3-formyl-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 6-(benzyloxy)-3-formylindole-1-carboxylate
• Synonyms: 1-Boc-6-benzyloxy-3-formylindole; 6-Benzyloxy-3-formylindole, N-BOC protected; 6-Benzyloxyindole-3-carboxaldehyde, N-BOC protected 98%

Database IDs

• CAS Number: 630110-71-3
• MDL Number: MFCD05864702
• PubChem SID: 162032052
• PubChem CID: 11256643

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.344372
• LogD (pH = 7.4): 4.344372
• Log P: 4.344372
• Molar Refractivity: 99.5038 cm^3
• Polarizability: 39.49696 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%