(E)-3-(2-fluoro-4-pyridin-4-ylphenyl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one

C21H14FN3O — CID 166232819

IUPAC(E)-3-(2-fluoro-4-pyridin-4-ylphenyl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(-c2ccncc2)cc1F)c1c[nH]c2ncccc12
InChIInChI=1S/C21H14FN3O/c22-19-12-16(14-7-10-23-11-8-14)4-3-15(19)5-6-20(26)18-13-25-21-17(18)2-1-9-24-21/h1-13H,(H,24,25)/b6-5+
InChIKeyOUHQJTXDGOWOFB-AATRIKPKSA-N
MW343.36 g/mol
LogP4.66
Rot. Bonds4

About (E)-3-(2-fluoro-4-pyridin-4-ylphenyl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one

(E)-3-(2-fluoro-4-pyridin-4-ylphenyl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one (PubChem CID 166232819) has the molecular formula C21H14FN3O and a molecular weight of 343.36 g/mol. Its IUPAC name is (E)-3-(2-fluoro-4-pyridin-4-ylphenyl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-fluoro-4-pyridin-4-ylphenyl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one
PubChem CID166232819
Molecular FormulaC21H14FN3O
Molecular Weight343.36 g/mol
Exact Mass343.11
IUPAC Name(E)-3-(2-fluoro-4-pyridin-4-ylphenyl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(-c2ccncc2)cc1F)c1c[nH]c2ncccc12
InChIInChI=1S/C21H14FN3O/c22-19-12-16(14-7-10-23-11-8-14)4-3-15(19)5-6-20(26)18-13-25-21-17(18)2-1-9-24-21/h1-13H,(H,24,25)/b6-5+
InChIKeyOUHQJTXDGOWOFB-AATRIKPKSA-N
XLogP4.66
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-fluoro-4-pyridin-4-ylphenyl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2-fluoro-4-pyridin-4-ylphenyl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one (CID 166232819) is (E)-3-(2-fluoro-4-pyridin-4-ylphenyl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-fluoro-4-pyridin-4-ylphenyl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-fluoro-4-pyridin-4-ylphenyl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one is O=C(/C=C/c1ccc(-c2ccncc2)cc1F)c1c[nH]c2ncccc12.
What is the InChIKey of (E)-3-(2-fluoro-4-pyridin-4-ylphenyl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one?
The InChIKey is OUHQJTXDGOWOFB-AATRIKPKSA-N. The full InChI is InChI=1S/C21H14FN3O/c22-19-12-16(14-7-10-23-11-8-14)4-3-15(19)5-6-20(26)18-13-25-21-17(18)2-1-9-24-21/h1-13H,(H,24,25)/b6-5+.
What are the key properties of (E)-3-(2-fluoro-4-pyridin-4-ylphenyl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one?
(E)-3-(2-fluoro-4-pyridin-4-ylphenyl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one has a molecular weight of 343.36 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-fluoro-4-pyridin-4-ylphenyl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one is sourced from PubChem (CID 166232819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).