4-[(Z)-1-cyano-2-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]ethenyl]benzoic acid

C24H16FN3O2 — CID 122446949

IUPAC4-[(Z)-1-cyano-2-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]ethenyl]benzoic acid
SMILESN#C/C(=C\c1cn(Cc2ccc(F)cc2)c2ncccc12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H16FN3O2/c25-21-9-3-16(4-10-21)14-28-15-20(22-2-1-11-27-23(22)28)12-19(13-26)17-5-7-18(8-6-17)24(29)30/h1-12,15H,14H2,(H,29,30)/b19-12+
InChIKeyJUDXLEXIOLUAIG-XDHOZWIPSA-N
MW397.41 g/mol
LogP4.99
Rot. Bonds5

About 4-[(Z)-1-cyano-2-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]ethenyl]benzoic acid

4-[(Z)-1-cyano-2-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]ethenyl]benzoic acid (PubChem CID 122446949) has the molecular formula C24H16FN3O2 and a molecular weight of 397.41 g/mol. Its IUPAC name is 4-[(Z)-1-cyano-2-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-1-cyano-2-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]ethenyl]benzoic acid
PubChem CID122446949
Molecular FormulaC24H16FN3O2
Molecular Weight397.41 g/mol
Exact Mass397.12
IUPAC Name4-[(Z)-1-cyano-2-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]ethenyl]benzoic acid
SMILESN#C/C(=C\c1cn(Cc2ccc(F)cc2)c2ncccc12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H16FN3O2/c25-21-9-3-16(4-10-21)14-28-15-20(22-2-1-11-27-23(22)28)12-19(13-26)17-5-7-18(8-6-17)24(29)30/h1-12,15H,14H2,(H,29,30)/b19-12+
InChIKeyJUDXLEXIOLUAIG-XDHOZWIPSA-N
XLogP4.99
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-1-cyano-2-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]ethenyl]benzoic acid?
The IUPAC name of 4-[(Z)-1-cyano-2-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]ethenyl]benzoic acid (CID 122446949) is 4-[(Z)-1-cyano-2-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]ethenyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-1-cyano-2-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]ethenyl]benzoic acid?
The canonical SMILES for 4-[(Z)-1-cyano-2-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]ethenyl]benzoic acid is N#C/C(=C\c1cn(Cc2ccc(F)cc2)c2ncccc12)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(Z)-1-cyano-2-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]ethenyl]benzoic acid?
The InChIKey is JUDXLEXIOLUAIG-XDHOZWIPSA-N. The full InChI is InChI=1S/C24H16FN3O2/c25-21-9-3-16(4-10-21)14-28-15-20(22-2-1-11-27-23(22)28)12-19(13-26)17-5-7-18(8-6-17)24(29)30/h1-12,15H,14H2,(H,29,30)/b19-12+.
What are the key properties of 4-[(Z)-1-cyano-2-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]ethenyl]benzoic acid?
4-[(Z)-1-cyano-2-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]ethenyl]benzoic acid has a molecular weight of 397.41 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-1-cyano-2-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]ethenyl]benzoic acid is sourced from PubChem (CID 122446949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).