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

• ChemBase ID: 78085
• Molecular Formular: C14H13BrN2O2
• Molecular Mass: 321.16922
• Monoisotopic Mass: 320.01603967
• SMILES: n1(c2ccc(cc2c(c1)Br)C#N)C(=O)OC(C)(C)C
• Canonical SMILES: N#Cc1ccc2c(c1)c(Br)cn2C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H13BrN2O2/c1-14(2,3)19-13(18)17-8-11(15)10-6-9(7-16)4-5-12(10)17/h4-6,8H,1-3H3
• InChIKey: HVLILIWVZXFTEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-bromo-5-cyano-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-bromo-5-cyanoindole-1-carboxylate
• Synonyms: tert-Butyl 3-bromo-5-cyano-1H-indole-1-carboxylate; 3-Bromo-1H-indole-5-carbonitrile, N-BOC protected 98%

Database IDs

• CAS Number: 348640-12-0
• MDL Number: MFCD05864766
• PubChem SID: 162042909
• PubChem CID: 40428551

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6899166
• LogD (pH = 7.4): 3.6899166
• Log P: 3.6899166
• Molar Refractivity: 75.1884 cm^3
• Polarizability: 30.060284 Å^3
• Polar Surface Area: 55.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant