3-[5-chloro-1-(4-fluorophenyl)indol-3-yl]propanoic acid

C17H13ClFNO2 — CID 10686998

IUPAC3-[5-chloro-1-(4-fluorophenyl)indol-3-yl]propanoic acid
SMILESO=C(O)CCc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12
InChIInChI=1S/C17H13ClFNO2/c18-12-2-7-16-15(9-12)11(1-8-17(21)22)10-20(16)14-5-3-13(19)4-6-14/h2-7,9-10H,1,8H2,(H,21,22)
InChIKeyXJUDZNOSIYFOTR-UHFFFAOYSA-N
MW317.75 g/mol
LogP4.44
Rot. Bonds4

About 3-[5-chloro-1-(4-fluorophenyl)indol-3-yl]propanoic acid

3-[5-chloro-1-(4-fluorophenyl)indol-3-yl]propanoic acid (PubChem CID 10686998) has the molecular formula C17H13ClFNO2 and a molecular weight of 317.75 g/mol. Its IUPAC name is 3-[5-chloro-1-(4-fluorophenyl)indol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-chloro-1-(4-fluorophenyl)indol-3-yl]propanoic acid
PubChem CID10686998
Molecular FormulaC17H13ClFNO2
Molecular Weight317.75 g/mol
Exact Mass317.06
IUPAC Name3-[5-chloro-1-(4-fluorophenyl)indol-3-yl]propanoic acid
SMILESO=C(O)CCc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12
InChIInChI=1S/C17H13ClFNO2/c18-12-2-7-16-15(9-12)11(1-8-17(21)22)10-20(16)14-5-3-13(19)4-6-14/h2-7,9-10H,1,8H2,(H,21,22)
InChIKeyXJUDZNOSIYFOTR-UHFFFAOYSA-N
XLogP4.44
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.75
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-1-(4-fluorophenyl)indol-3-yl]propanoic acid?
The IUPAC name of 3-[5-chloro-1-(4-fluorophenyl)indol-3-yl]propanoic acid (CID 10686998) is 3-[5-chloro-1-(4-fluorophenyl)indol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-chloro-1-(4-fluorophenyl)indol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-chloro-1-(4-fluorophenyl)indol-3-yl]propanoic acid is O=C(O)CCc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12.
What is the InChIKey of 3-[5-chloro-1-(4-fluorophenyl)indol-3-yl]propanoic acid?
The InChIKey is XJUDZNOSIYFOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFNO2/c18-12-2-7-16-15(9-12)11(1-8-17(21)22)10-20(16)14-5-3-13(19)4-6-14/h2-7,9-10H,1,8H2,(H,21,22).
What are the key properties of 3-[5-chloro-1-(4-fluorophenyl)indol-3-yl]propanoic acid?
3-[5-chloro-1-(4-fluorophenyl)indol-3-yl]propanoic acid has a molecular weight of 317.75 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-1-(4-fluorophenyl)indol-3-yl]propanoic acid is sourced from PubChem (CID 10686998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).