3-(2-chloropyrimidin-4-yl)-5-fluoroindole-1-carboxylic acid

C13H7ClFN3O2 — CID 87689952

IUPAC3-(2-chloropyrimidin-4-yl)-5-fluoroindole-1-carboxylic acid
SMILESO=C(O)n1cc(-c2ccnc(Cl)n2)c2cc(F)ccc21
InChIInChI=1S/C13H7ClFN3O2/c14-12-16-4-3-10(17-12)9-6-18(13(19)20)11-2-1-7(15)5-8(9)11/h1-6H,(H,19,20)
InChIKeyTVTJTQULWCOINA-UHFFFAOYSA-N
MW291.67 g/mol
LogP3.42
Rot. Bonds1

About 3-(2-chloropyrimidin-4-yl)-5-fluoroindole-1-carboxylic acid

3-(2-chloropyrimidin-4-yl)-5-fluoroindole-1-carboxylic acid (PubChem CID 87689952) has the molecular formula C13H7ClFN3O2 and a molecular weight of 291.67 g/mol. Its IUPAC name is 3-(2-chloropyrimidin-4-yl)-5-fluoroindole-1-carboxylic acid.

Molecular Properties

Compound Name3-(2-chloropyrimidin-4-yl)-5-fluoroindole-1-carboxylic acid
PubChem CID87689952
Molecular FormulaC13H7ClFN3O2
Molecular Weight291.67 g/mol
Exact Mass291.02
IUPAC Name3-(2-chloropyrimidin-4-yl)-5-fluoroindole-1-carboxylic acid
SMILESO=C(O)n1cc(-c2ccnc(Cl)n2)c2cc(F)ccc21
InChIInChI=1S/C13H7ClFN3O2/c14-12-16-4-3-10(17-12)9-6-18(13(19)20)11-2-1-7(15)5-8(9)11/h1-6H,(H,19,20)
InChIKeyTVTJTQULWCOINA-UHFFFAOYSA-N
XLogP3.42
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.67
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloropyrimidin-4-yl)-5-fluoroindole-1-carboxylic acid?
The IUPAC name of 3-(2-chloropyrimidin-4-yl)-5-fluoroindole-1-carboxylic acid (CID 87689952) is 3-(2-chloropyrimidin-4-yl)-5-fluoroindole-1-carboxylic acid.
What is the SMILES notation for 3-(2-chloropyrimidin-4-yl)-5-fluoroindole-1-carboxylic acid?
The canonical SMILES for 3-(2-chloropyrimidin-4-yl)-5-fluoroindole-1-carboxylic acid is O=C(O)n1cc(-c2ccnc(Cl)n2)c2cc(F)ccc21.
What is the InChIKey of 3-(2-chloropyrimidin-4-yl)-5-fluoroindole-1-carboxylic acid?
The InChIKey is TVTJTQULWCOINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClFN3O2/c14-12-16-4-3-10(17-12)9-6-18(13(19)20)11-2-1-7(15)5-8(9)11/h1-6H,(H,19,20).
What are the key properties of 3-(2-chloropyrimidin-4-yl)-5-fluoroindole-1-carboxylic acid?
3-(2-chloropyrimidin-4-yl)-5-fluoroindole-1-carboxylic acid has a molecular weight of 291.67 g/mol, XLogP of 3.42, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloropyrimidin-4-yl)-5-fluoroindole-1-carboxylic acid is sourced from PubChem (CID 87689952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).