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

• ChemBase ID: 71347
• Molecular Formular: C13H14INO2
• Molecular Mass: 343.16023
• Monoisotopic Mass: 343.00692669
• SMILES: n1(C(=O)OC(C)(C)C)cc(c2c1cccc2)I
• Canonical SMILES: Ic1cn(c2c1cccc2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H14INO2/c1-13(2,3)17-12(16)15-8-10(14)9-6-4-5-7-11(9)15/h4-8H,1-3H3
• InChIKey: LOFWPZQNSUAMCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-iodo-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-iodoindole-1-carboxylate
• Synonyms: 1-(tert-Butoxycarbonyl)-3-iodo-1H-indole; tert-Butyl 3-iodo-1H-indole-1-carboxylate; 1-Boc-3-iodoindole; tert-Butyl 3-iodo-1H-indole-1-carboxylate; 1-Boc-3-碘吲哚

Database IDs

• CAS Number: 192189-07-4
• MDL Number: MFCD05864781
• PubChem SID: 162036937
• PubChem CID: 10497531

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: 30.519753 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Light Sensitive
• TSCA Listed: 否

Product Information

• Purity: 95%; 97%