tert-butyl 3-formyl-7-nitro-1H-indole-1-carboxylate

• ChemBase ID: 66308
• Molecular Formular: C14H14N2O5
• Molecular Mass: 290.27136
• Monoisotopic Mass: 290.09027156
• SMILES: n1(cc(c2cccc(c12)[N+](=O)[O-])C=O)C(=O)OC(C)(C)C
• Canonical SMILES: O=Cc1cn(c2c1cccc2[N+](=O)[O-])C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H14N2O5/c1-14(2,3)21-13(18)15-7-9(8-17)10-5-4-6-11(12(10)15)16(19)20/h4-8H,1-3H3
• InChIKey: SWKYBDSQTIHFOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-formyl-7-nitro-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-formyl-7-nitroindole-1-carboxylate
• Synonyms: 1-Boc-7-Nitro-3-formylindole; 7-Nitro-3-formylindole, N-BOC protected; 7-Nitroindole-3-carboxaldehyde, N-BOC protected 98%

Database IDs

• CAS Number: 914348-97-3
• MDL Number: MFCD05864699
• PubChem SID: 162032046
• PubChem CID: 40428524

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7175543
• LogD (pH = 7.4): 2.7175543
• Log P: 2.7175543
• Molar Refractivity: 74.7485 cm^3
• Polarizability: 29.289604 Å^3
• Polar Surface Area: 91.44 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+%