tert-butyl 7-bromo-3-(2-cyanoacetyl)-1H-indole-1-carboxylate

• ChemBase ID: 38310
• Molecular Formular: C16H15BrN2O3
• Molecular Mass: 363.2059
• Monoisotopic Mass: 362.02660435
• SMILES: n1(cc(c2cccc(c12)Br)C(=O)CC#N)C(=O)OC(C)(C)C
• Canonical SMILES: N#CCC(=O)c1cn(c2c1cccc2Br)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H15BrN2O3/c1-16(2,3)22-15(21)19-9-11(13(20)7-8-18)10-5-4-6-12(17)14(10)19/h4-6,9H,7H2,1-3H3
• InChIKey: QODUGJFQXXDQJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 7-bromo-3-(2-cyanoacetyl)-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 7-bromo-3-(2-cyanoacetyl)indole-1-carboxylate
• Synonyms: 1-Boc-7-bromo-3-cyanoacetylindole

Database IDs

• MDL Number: MFCD11849921
• PubChem SID: 161001617
• PubChem CID: 46737200

CALCULATED PROPERTIES

• Molar Refractivity: 85.193 cm^3
• Polarizability: 33.693718 Å^3
• Polar Surface Area: 72.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.362269
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.341645
• LogD (pH = 7.4): 3.3416405
• Log P: 3.3416452

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false