tert-butyl 6-cyano-1H-indole-1-carboxylate

• ChemBase ID: 87601
• Molecular Formular: C14H14N2O2
• Molecular Mass: 242.27316
• Monoisotopic Mass: 242.1055277
• SMILES: n1(c2cc(ccc2cc1)C#N)C(=O)OC(C)(C)C
• Canonical SMILES: N#Cc1ccc2c(c1)n(cc2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H14N2O2/c1-14(2,3)18-13(17)16-7-6-11-5-4-10(9-15)8-12(11)16/h4-8H,1-3H3
• InChIKey: DCIWEPSVBLICSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 6-cyano-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 6-cyanoindole-1-carboxylate
• Synonyms: 6-Cyano-1H-indole, N-BOC protected 98%

Database IDs

• CAS Number: 889676-34-0
• MDL Number: MFCD08436020
• PubChem SID: 162074641
• PubChem CID: 25307159

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9211638
• LogD (pH = 7.4): 2.9211638
• Log P: 2.9211638
• Molar Refractivity: 67.5656 cm^3
• Polarizability: 27.321466 Å^3
• Polar Surface Area: 55.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-126°C

Safety Information

• Storage Warning: Irritant/Keep Cold