tert-butyl 4-(benzyloxy)-3-formyl-1H-indole-1-carboxylate

• ChemBase ID: 66311
• Molecular Formular: C21H21NO4
• Molecular Mass: 351.39574
• Monoisotopic Mass: 351.14705816
• SMILES: n1(cc(c2c(cccc12)OCc1ccccc1)C=O)C(=O)OC(C)(C)C
• Canonical SMILES: O=Cc1cn(c2c1c(ccc2)OCc1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C21H21NO4/c1-21(2,3)26-20(24)22-12-16(13-23)19-17(22)10-7-11-18(19)25-14-15-8-5-4-6-9-15/h4-13H,14H2,1-3H3
• InChIKey: VGERAWRTLSARJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(benzyloxy)-3-formyl-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(benzyloxy)-3-formylindole-1-carboxylate
• Synonyms: 1-Boc-4-benzyloxy-3-formylindole; 4-Benzyloxy-3-formyl-1H-indole, N-BOC protected; 4-Benzyloxy-1H-indole-3-carboxaldehyde, N-BOC protected 98%

Database IDs

• CAS Number: 404888-01-3
• MDL Number: MFCD05864700
• PubChem SID: 162032049
• PubChem CID: 11089453

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: 39.501606 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+%; 97%