tert-butyl N-[3-iodo-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]carbamate

• ChemBase ID: 65693
• Molecular Formular: C13H13F3IN3O2
• Molecular Mass: 427.1608996
• Monoisotopic Mass: 427.00045933
• SMILES: c1(cnc2c(c1NC(=O)OC(C)(C)C)c(c[nH]2)I)C(F)(F)F
• Canonical SMILES: O=C(OC(C)(C)C)Nc1c2c(I)c[nH]c2ncc1C(F)(F)F
• InChI: InChI=1S/C13H13F3IN3O2/c1-12(2,3)22-11(21)20-9-6(13(14,15)16)4-18-10-8(9)7(17)5-19-10/h4-5H,1-3H3,(H2,18,19,20,21)
• InChIKey: UXLOQSWWQKSZOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[3-iodo-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[3-iodo-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]carbamate
• Synonyms: tert-Butyl (3-iodo-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl)carbamate

Database IDs

• MDL Number: MFCD20487141
• PubChem SID: 162031432
• PubChem CID: 71299167

CALCULATED PROPERTIES

• Acid pKa: 11.886516
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9392097
• LogD (pH = 7.4): 3.9395337
• Log P: 3.9395516
• Molar Refractivity: 84.5686 cm^3
• Polarizability: 31.715523 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false