methyl 3-{5-fluoro-1-[tris(propan-2-yl)silyl]-1H-pyrrolo[2,3-b]pyridin-4-yl}prop-2-enoate

• ChemBase ID: 51668
• Molecular Formular: C20H29FN2O2Si
• Molecular Mass: 376.5403632
• Monoisotopic Mass: 376.19823293
• SMILES: c1(cnc2c(c1/C=C/C(=O)OC)ccn2[Si](C(C)C)(C(C)C)C(C)C)F
• Canonical SMILES: COC(=O)/C=C/c1c(F)cnc2c1ccn2[Si](C(C)C)(C(C)C)C(C)C
• InChI: InChI=1S/C20H29FN2O2Si/c1-13(2)26(14(3)4,15(5)6)23-11-10-17-16(8-9-19(24)25-7)18(21)12-22-20(17)23/h8-15H,1-7H3/b9-8+
• InChIKey: BOFZQUJQEHXMRX-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{5-fluoro-1-[tris(propan-2-yl)silyl]-1H-pyrrolo[2,3-b]pyridin-4-yl}prop-2-enoate; methyl (2E)-3-{5-fluoro-1-[tris(propan-2-yl)silyl]-1H-pyrrolo[2,3-b]pyridin-4-yl}prop-2-enoate
• IUPAC Traditional name: methyl 3-[5-fluoro-1-(triisopropylsilyl)pyrrolo[2,3-b]pyridin-4-yl]prop-2-enoate; methyl (2E)-3-[5-fluoro-1-(triisopropylsilyl)pyrrolo[2,3-b]pyridin-4-yl]prop-2-enoate
• Synonyms: (E)-Methyl 3-(5-fluoro-1-(triisopropylsilyl)-1H-pyrrolo[2,3-b]pyridin-4-yl)acrylate; (E)-Methyl 3-(5-fluoro-1-(triisopropylsilyl)-1H-pyrrolo[2,3-b]pyridin-4-yl)acrylate

Database IDs

• CAS Number: 1241950-74-2
• MDL Number: MFCD16628253
• PubChem SID: 162056431
• PubChem CID: 49761622

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.7209773
• LogD (pH = 7.4): 5.721197
• Log P: 5.7212
• Molar Refractivity: 102.214 cm^3
• Polarizability: 41.09961 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C20H29FN2O2Si

DETAILS

Sigma Aldrich - ADE001060

Other Notes
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