2-(1-ethenyl-5,6-dimethoxyindol-3-yl)-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid

C21H18F3N3O4 — CID 67147400

IUPAC2-(1-ethenyl-5,6-dimethoxyindol-3-yl)-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid
SMILESC=Cn1cc(-c2cc3cccnc3[nH]2)c2cc(OC)c(OC)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C19H17N3O2.C2HF3O2/c1-4-22-11-14(15-8-12-6-5-7-20-19(12)21-15)13-9-17(23-2)18(24-3)10-16(13)22;3-2(4,5)1(6)7/h4-11H,1H2,2-3H3,(H,20,21);(H,6,7)
InChIKeyDXLZDFOBFINXHW-UHFFFAOYSA-N
MW433.39 g/mol
LogP4.94
Rot. Bonds4

About 2-(1-ethenyl-5,6-dimethoxyindol-3-yl)-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid

2-(1-ethenyl-5,6-dimethoxyindol-3-yl)-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 67147400) has the molecular formula C21H18F3N3O4 and a molecular weight of 433.39 g/mol. Its IUPAC name is 2-(1-ethenyl-5,6-dimethoxyindol-3-yl)-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(1-ethenyl-5,6-dimethoxyindol-3-yl)-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid
PubChem CID67147400
Molecular FormulaC21H18F3N3O4
Molecular Weight433.39 g/mol
Exact Mass433.12
IUPAC Name2-(1-ethenyl-5,6-dimethoxyindol-3-yl)-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid
SMILESC=Cn1cc(-c2cc3cccnc3[nH]2)c2cc(OC)c(OC)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C19H17N3O2.C2HF3O2/c1-4-22-11-14(15-8-12-6-5-7-20-19(12)21-15)13-9-17(23-2)18(24-3)10-16(13)22;3-2(4,5)1(6)7/h4-11H,1H2,2-3H3,(H,20,21);(H,6,7)
InChIKeyDXLZDFOBFINXHW-UHFFFAOYSA-N
XLogP4.94
TPSA89.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethenyl-5,6-dimethoxyindol-3-yl)-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(1-ethenyl-5,6-dimethoxyindol-3-yl)-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid (CID 67147400) is 2-(1-ethenyl-5,6-dimethoxyindol-3-yl)-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(1-ethenyl-5,6-dimethoxyindol-3-yl)-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(1-ethenyl-5,6-dimethoxyindol-3-yl)-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid is C=Cn1cc(-c2cc3cccnc3[nH]2)c2cc(OC)c(OC)cc21.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(1-ethenyl-5,6-dimethoxyindol-3-yl)-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is DXLZDFOBFINXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2.C2HF3O2/c1-4-22-11-14(15-8-12-6-5-7-20-19(12)21-15)13-9-17(23-2)18(24-3)10-16(13)22;3-2(4,5)1(6)7/h4-11H,1H2,2-3H3,(H,20,21);(H,6,7).
What are the key properties of 2-(1-ethenyl-5,6-dimethoxyindol-3-yl)-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid?
2-(1-ethenyl-5,6-dimethoxyindol-3-yl)-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 433.39 g/mol, XLogP of 4.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethenyl-5,6-dimethoxyindol-3-yl)-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67147400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).