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

• ChemBase ID: 66301
• Molecular Formular: C15H14N2O3
• Molecular Mass: 270.28326
• Monoisotopic Mass: 270.10044232
• SMILES: n1(cc(c2cc(ccc12)C#N)C=O)C(=O)OC(C)(C)C
• Canonical SMILES: O=Cc1cn(c2c1cc(C#N)cc2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H14N2O3/c1-15(2,3)20-14(19)17-8-11(9-18)12-6-10(7-16)4-5-13(12)17/h4-6,8-9H,1-3H3
• InChIKey: MLUMALLEGSYCHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-cyano-3-formyl-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 5-cyano-3-formylindole-1-carboxylate
• Synonyms: 5-Cyano-3-formyl-1H-indole, N-BOC protected; 5-Cyano-1H-indole-3-carboxaldehyde, N-BOC protected 98%; 1-Boc-5-Cyano-3-formylindole

Database IDs

• CAS Number: 914348-93-9
• MDL Number: MFCD05864692
• PubChem SID: 162032039
• PubChem CID: 40428519

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6336663
• LogD (pH = 7.4): 2.6336663
• Log P: 2.6336663
• Molar Refractivity: 74.1496 cm^3
• Polarizability: 29.21588 Å^3
• Polar Surface Area: 72.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 95+%; 98%