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

• ChemBase ID: 78086
• Molecular Formular: C14H13IN2O2
• Molecular Mass: 368.16969
• Monoisotopic Mass: 368.00217567
• SMILES: n1(c2ccc(cc2c(c1)I)C#N)C(=O)OC(C)(C)C
• Canonical SMILES: N#Cc1ccc2c(c1)c(I)cn2C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H13IN2O2/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: GADLXNFRAAUWAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-cyano-3-iodo-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 5-cyano-3-iodoindole-1-carboxylate
• Synonyms: 5-Cyano-3-iodo-1H-indole-1-carboxylic acid tert-butyl ester; 5-Cyano-3-iodo-1H-indole, N-BOC protected 98%; 5-CYANO-3-IODOINDOLE-1-CARBOXYLIC ACID TERT-BUTYL ESTER; tert-Butyl 5-cyano-3-iodo-1H-indole-1-carboxylate

Database IDs

• CAS Number: 864685-26-7
• MDL Number: MFCD05864767
• PubChem SID: 162042910
• PubChem CID: 17749979

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8501084
• LogD (pH = 7.4): 3.8501084
• Log P: 3.8501084
• Molar Refractivity: 80.9281 cm^3
• Polarizability: 32.383663 Å^3
• Polar Surface Area: 55.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Light Sensitive/Keep Cold/Store under Argon

Product Information

• Purity: 95+%; 97%