ethyl (E)-3-[4-bromo-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-methylprop-2-enoate

C22H20BrF3N2O2 — CID 163716942

About ethyl (E)-3-[4-bromo-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-methylprop-2-enoate

ethyl (E)-3-[4-bromo-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-methylprop-2-enoate (PubChem CID 163716942) has the molecular formula C22H20BrF3N2O2 and a molecular weight of 481.31 g/mol. Its IUPAC name is ethyl (E)-3-[4-bromo-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-methylprop-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-3-[4-bromo-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-methylprop-2-enoate
• PubChem CID: 163716942
• Molecular Formula: C22H20BrF3N2O2
• Molecular Weight: 481.31 g/mol
• Exact Mass: 480.07
• IUPAC Name: ethyl (E)-3-[4-bromo-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-methylprop-2-enoate
• SMILES: CCOC(=O)/C(C)=C/c1cn(Cc2cc(C)cc(C(F)(F)F)c2)c2nccc(Br)c12
• InChI: InChI=1S/C22H20BrF3N2O2/c1-4-30-21(29)14(3)9-16-12-28(20-19(16)18(23)5-6-27-20)11-15-7-13(2)8-17(10-15)22(24,25)26/h5-10,12H,4,11H2,1-3H3/b14-9+
• InChIKey: KOEMFNHGTQKIAG-NTEUORMPSA-N
• XLogP: 6.14
• TPSA: 44.12 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.31
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-bromo-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-methylprop-2-enoate?

The IUPAC name of ethyl (E)-3-[4-bromo-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-methylprop-2-enoate (CID 163716942) is ethyl (E)-3-[4-bromo-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-methylprop-2-enoate.

What is the SMILES notation for ethyl (E)-3-[4-bromo-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-methylprop-2-enoate?

The canonical SMILES for ethyl (E)-3-[4-bromo-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-methylprop-2-enoate is CCOC(=O)/C(C)=C/c1cn(Cc2cc(C)cc(C(F)(F)F)c2)c2nccc(Br)c12.

What is the InChIKey of ethyl (E)-3-[4-bromo-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-methylprop-2-enoate?

The InChIKey is KOEMFNHGTQKIAG-NTEUORMPSA-N. The full InChI is InChI=1S/C22H20BrF3N2O2/c1-4-30-21(29)14(3)9-16-12-28(20-19(16)18(23)5-6-27-20)11-15-7-13(2)8-17(10-15)22(24,25)26/h5-10,12H,4,11H2,1-3H3/b14-9+.

What are the key properties of ethyl (E)-3-[4-bromo-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-methylprop-2-enoate?

ethyl (E)-3-[4-bromo-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-methylprop-2-enoate has a molecular weight of 481.31 g/mol, XLogP of 6.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-3-[4-bromo-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-methylprop-2-enoate is sourced from PubChem (CID 163716942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).