tert-butyl 3-formyl-6-methoxy-1H-indole-1-carboxylate

• ChemBase ID: 66327
• Molecular Formular: C15H17NO4
• Molecular Mass: 275.29978
• Monoisotopic Mass: 275.11575803
• SMILES: n1(cc(c2ccc(cc12)OC)C=O)C(=O)OC(C)(C)C
• Canonical SMILES: O=Cc1cn(c2c1ccc(c2)OC)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H17NO4/c1-15(2,3)20-14(18)16-8-10(9-17)12-6-5-11(19-4)7-13(12)16/h5-9H,1-4H3
• InChIKey: YQGCVAXEDJZWOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-formyl-6-methoxy-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-formyl-6-methoxyindole-1-carboxylate
• Synonyms: 1-Boc-3-Formyl-6-methoxyindole; 3-Formyl-6-methoxy-1H-indole, N-BOC protected; 6-Methoxy-1H-indole-3-carboxaldehyde, N-BOC protected 98%

Database IDs

• CAS Number: 847448-73-1
• MDL Number: MFCD05864713
• PubChem SID: 162032065
• PubChem CID: 21573409

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6198988
• LogD (pH = 7.4): 2.6198988
• Log P: 2.6198988
• Molar Refractivity: 74.8912 cm^3
• Polarizability: 29.899933 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 95+%; 98%