3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-[2-(trifluoromethyl)phenyl]pyrrole-2,5-dione

C21H16F3N3O3 — CID 10001880

IUPAC3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-[2-(trifluoromethyl)phenyl]pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1ccccc1C(F)(F)F
InChIInChI=1S/C21H16F3N3O3/c22-21(23,24)15-7-2-1-5-13(15)16-17(20(30)26-19(16)29)14-11-27(9-4-10-28)18-12(14)6-3-8-25-18/h1-3,5-8,11,28H,4,9-10H2,(H,26,29,30)
InChIKeyPLUWMEIYYZQPRH-UHFFFAOYSA-N
MW415.37 g/mol
LogP3.00
Rot. Bonds5

About 3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-[2-(trifluoromethyl)phenyl]pyrrole-2,5-dione

3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-[2-(trifluoromethyl)phenyl]pyrrole-2,5-dione (PubChem CID 10001880) has the molecular formula C21H16F3N3O3 and a molecular weight of 415.37 g/mol. Its IUPAC name is 3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-[2-(trifluoromethyl)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-[2-(trifluoromethyl)phenyl]pyrrole-2,5-dione
PubChem CID10001880
Molecular FormulaC21H16F3N3O3
Molecular Weight415.37 g/mol
Exact Mass415.11
IUPAC Name3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-[2-(trifluoromethyl)phenyl]pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1ccccc1C(F)(F)F
InChIInChI=1S/C21H16F3N3O3/c22-21(23,24)15-7-2-1-5-13(15)16-17(20(30)26-19(16)29)14-11-27(9-4-10-28)18-12(14)6-3-8-25-18/h1-3,5-8,11,28H,4,9-10H2,(H,26,29,30)
InChIKeyPLUWMEIYYZQPRH-UHFFFAOYSA-N
XLogP3.00
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.37
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-[2-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The IUPAC name of 3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-[2-(trifluoromethyl)phenyl]pyrrole-2,5-dione (CID 10001880) is 3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-[2-(trifluoromethyl)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-[2-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-[2-(trifluoromethyl)phenyl]pyrrole-2,5-dione is O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1ccccc1C(F)(F)F.
What is the InChIKey of 3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-[2-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The InChIKey is PLUWMEIYYZQPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O3/c22-21(23,24)15-7-2-1-5-13(15)16-17(20(30)26-19(16)29)14-11-27(9-4-10-28)18-12(14)6-3-8-25-18/h1-3,5-8,11,28H,4,9-10H2,(H,26,29,30).
What are the key properties of 3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-[2-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-[2-(trifluoromethyl)phenyl]pyrrole-2,5-dione has a molecular weight of 415.37 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-[2-(trifluoromethyl)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 10001880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).