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

• ChemBase ID: 91574
• Molecular Formular: C13H14INO2
• Molecular Mass: 343.16023
• Monoisotopic Mass: 343.00692669
• SMILES: n1(c2c(cc(cc2)I)cc1)C(=O)OC(C)(C)C
• Canonical SMILES: Ic1ccc2c(c1)ccn2C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H14INO2/c1-13(2,3)17-12(16)15-7-6-9-8-10(14)4-5-11(9)15/h4-8H,1-3H3
• InChIKey: RMYVMKHVFXTKPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-iodo-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 5-iodoindole-1-carboxylate
• Synonyms: tert-Butyl 5-iodo-1H-indole-1-carboxylate; 1-(tert-Butoxycarbonyl)-5-iodo-1H-indole; 5-Iodo-1H-indole, N-BOC protected 97%

Database IDs

• CAS Number: 374818-66-3
• MDL Number: MFCD09258644
• PubChem SID: 162078273
• PubChem CID: 16125958

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.994012
• LogD (pH = 7.4): 3.994012
• Log P: 3.994012
• Molar Refractivity: 75.2065 cm^3
• Polarizability: 30.509176 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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