tert-butyl 3-formyl-5-methoxy-1H-indole-1-carboxylate

• ChemBase ID: 40187
• Molecular Formular: C15H17NO4
• Molecular Mass: 275.29978
• Monoisotopic Mass: 275.11575803
• SMILES: n1(C(=O)OC(C)(C)C)cc(c2c1ccc(c2)OC)C=O
• Canonical SMILES: O=Cc1cn(c2c1cc(OC)cc2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H17NO4/c1-15(2,3)20-14(18)16-8-10(9-17)12-7-11(19-4)5-6-13(12)16/h5-9H,1-4H3
• InChIKey: RVKRRKYBGKPJDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-formyl-5-methoxy-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-formyl-5-methoxyindole-1-carboxylate
• Synonyms: tert-Butyl 3-formyl-5-methoxy-1H-indole-1-carboxylate; 3-Formyl-5-methoxy-1H-indole, N-BOC protected; 5-Methoxy-1H-indole-3-carboxaldehyde, N-BOC protected 98%; 1-Boc-5-Methoxy-3-formylindole

Database IDs

• CAS Number: 324756-80-1
• MDL Number: MFCD05864693
• PubChem SID: 162044950
• PubChem CID: 15470860

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: 29.900736 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140 °C; 138-140°C

Safety Information

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

Product Information

• Purity: >95%; 95+%