[2-(1-ethenyl-5,6-dimethoxyindol-3-yl)pyrrolo[2,3-b]pyridin-1-yl] 2,2,2-trifluoroacetate

C21H16F3N3O4 — CID 67147401

IUPAC[2-(1-ethenyl-5,6-dimethoxyindol-3-yl)pyrrolo[2,3-b]pyridin-1-yl] 2,2,2-trifluoroacetate
SMILESC=Cn1cc(-c2cc3cccnc3n2OC(=O)C(F)(F)F)c2cc(OC)c(OC)cc21
InChIInChI=1S/C21H16F3N3O4/c1-4-26-11-14(13-9-17(29-2)18(30-3)10-15(13)26)16-8-12-6-5-7-25-19(12)27(16)31-20(28)21(22,23)24/h4-11H,1H2,2-3H3
InChIKeyVXJVLRAWMLYMNN-UHFFFAOYSA-N
MW431.37 g/mol
LogP4.29
Rot. Bonds5

About [2-(1-ethenyl-5,6-dimethoxyindol-3-yl)pyrrolo[2,3-b]pyridin-1-yl] 2,2,2-trifluoroacetate

[2-(1-ethenyl-5,6-dimethoxyindol-3-yl)pyrrolo[2,3-b]pyridin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 67147401) has the molecular formula C21H16F3N3O4 and a molecular weight of 431.37 g/mol. Its IUPAC name is [2-(1-ethenyl-5,6-dimethoxyindol-3-yl)pyrrolo[2,3-b]pyridin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-(1-ethenyl-5,6-dimethoxyindol-3-yl)pyrrolo[2,3-b]pyridin-1-yl] 2,2,2-trifluoroacetate
PubChem CID67147401
Molecular FormulaC21H16F3N3O4
Molecular Weight431.37 g/mol
Exact Mass431.11
IUPAC Name[2-(1-ethenyl-5,6-dimethoxyindol-3-yl)pyrrolo[2,3-b]pyridin-1-yl] 2,2,2-trifluoroacetate
SMILESC=Cn1cc(-c2cc3cccnc3n2OC(=O)C(F)(F)F)c2cc(OC)c(OC)cc21
InChIInChI=1S/C21H16F3N3O4/c1-4-26-11-14(13-9-17(29-2)18(30-3)10-15(13)26)16-8-12-6-5-7-25-19(12)27(16)31-20(28)21(22,23)24/h4-11H,1H2,2-3H3
InChIKeyVXJVLRAWMLYMNN-UHFFFAOYSA-N
XLogP4.29
TPSA67.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.37
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(1-ethenyl-5,6-dimethoxyindol-3-yl)pyrrolo[2,3-b]pyridin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-(1-ethenyl-5,6-dimethoxyindol-3-yl)pyrrolo[2,3-b]pyridin-1-yl] 2,2,2-trifluoroacetate (CID 67147401) is [2-(1-ethenyl-5,6-dimethoxyindol-3-yl)pyrrolo[2,3-b]pyridin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-(1-ethenyl-5,6-dimethoxyindol-3-yl)pyrrolo[2,3-b]pyridin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-(1-ethenyl-5,6-dimethoxyindol-3-yl)pyrrolo[2,3-b]pyridin-1-yl] 2,2,2-trifluoroacetate is C=Cn1cc(-c2cc3cccnc3n2OC(=O)C(F)(F)F)c2cc(OC)c(OC)cc21.
What is the InChIKey of [2-(1-ethenyl-5,6-dimethoxyindol-3-yl)pyrrolo[2,3-b]pyridin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is VXJVLRAWMLYMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O4/c1-4-26-11-14(13-9-17(29-2)18(30-3)10-15(13)26)16-8-12-6-5-7-25-19(12)27(16)31-20(28)21(22,23)24/h4-11H,1H2,2-3H3.
What are the key properties of [2-(1-ethenyl-5,6-dimethoxyindol-3-yl)pyrrolo[2,3-b]pyridin-1-yl] 2,2,2-trifluoroacetate?
[2-(1-ethenyl-5,6-dimethoxyindol-3-yl)pyrrolo[2,3-b]pyridin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 431.37 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-ethenyl-5,6-dimethoxyindol-3-yl)pyrrolo[2,3-b]pyridin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67147401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).