tert-butyl 5-bromo-3-(2-cyanoacetyl)-1H-indole-1-carboxylate

• ChemBase ID: 38308
• Molecular Formular: C16H15BrN2O3
• Molecular Mass: 363.2059
• Monoisotopic Mass: 362.02660435
• SMILES: n1(cc(c2cc(ccc12)Br)C(=O)CC#N)C(=O)OC(C)(C)C
• Canonical SMILES: N#CCC(=O)c1cn(c2c1cc(Br)cc2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H15BrN2O3/c1-16(2,3)22-15(21)19-9-12(14(20)6-7-18)11-8-10(17)4-5-13(11)19/h4-5,8-9H,6H2,1-3H3
• InChIKey: MGKRJEHVQMHKNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-bromo-3-(2-cyanoacetyl)-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 5-bromo-3-(2-cyanoacetyl)indole-1-carboxylate
• Synonyms: 1-Boc-5-bromo-3-cyanoacetylindole

Database IDs

• MDL Number: MFCD11849919
• PubChem SID: 161001615
• PubChem CID: 46737198

CALCULATED PROPERTIES

• Acid pKa: 12.36371
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.341645
• LogD (pH = 7.4): 3.3416405
• Log P: 3.3416452
• Molar Refractivity: 85.193 cm^3
• Polarizability: 33.68595 Å^3
• Polar Surface Area: 72.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false