tert-butyl 3-(cyanomethyl)-1H-indole-1-carboxylate

• ChemBase ID: 179910
• Molecular Formular: C15H16N2O2
• Molecular Mass: 256.29974
• Monoisotopic Mass: 256.12117776
• SMILES: CC(C)(C)OC(=O)n1cc(c2ccccc12)CC#N
• Canonical SMILES: N#CCc1cn(c2c1cccc2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H16N2O2/c1-15(2,3)19-14(18)17-10-11(8-9-16)12-6-4-5-7-13(12)17/h4-7,10H,8H2,1-3H3
• InChIKey: YCQLNYZZVFUWIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(cyanomethyl)-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(cyanomethyl)indole-1-carboxylate

Database IDs

• CAS Number: 218772-62-4
• PubChem SID: 164235820
• PubChem CID: 15378323

CALCULATED PROPERTIES

• Acid pKa: 12.760412
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7607648
• LogD (pH = 7.4): 2.760763
• Log P: 2.7607648
• Molar Refractivity: 72.1309 cm^3
• Polarizability: 29.010717 Å^3
• Polar Surface Area: 55.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true