5-(2,4-difluorophenyl)-1-ethylindole-3-carboxylic acid

C17H13F2NO2 — CID 172654774

IUPAC5-(2,4-difluorophenyl)-1-ethylindole-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c2cc(-c3ccc(F)cc3F)ccc21
InChIInChI=1S/C17H13F2NO2/c1-2-20-9-14(17(21)22)13-7-10(3-6-16(13)20)12-5-4-11(18)8-15(12)19/h3-9H,2H2,1H3,(H,21,22)
InChIKeyKBXBHDUJPIYLNI-UHFFFAOYSA-N
MW301.29 g/mol
LogP4.30
Rot. Bonds3

About 5-(2,4-difluorophenyl)-1-ethylindole-3-carboxylic acid

5-(2,4-difluorophenyl)-1-ethylindole-3-carboxylic acid (PubChem CID 172654774) has the molecular formula C17H13F2NO2 and a molecular weight of 301.29 g/mol. Its IUPAC name is 5-(2,4-difluorophenyl)-1-ethylindole-3-carboxylic acid.

Molecular Properties

Compound Name5-(2,4-difluorophenyl)-1-ethylindole-3-carboxylic acid
PubChem CID172654774
Molecular FormulaC17H13F2NO2
Molecular Weight301.29 g/mol
Exact Mass301.09
IUPAC Name5-(2,4-difluorophenyl)-1-ethylindole-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c2cc(-c3ccc(F)cc3F)ccc21
InChIInChI=1S/C17H13F2NO2/c1-2-20-9-14(17(21)22)13-7-10(3-6-16(13)20)12-5-4-11(18)8-15(12)19/h3-9H,2H2,1H3,(H,21,22)
InChIKeyKBXBHDUJPIYLNI-UHFFFAOYSA-N
XLogP4.30
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-difluorophenyl)-1-ethylindole-3-carboxylic acid?
The IUPAC name of 5-(2,4-difluorophenyl)-1-ethylindole-3-carboxylic acid (CID 172654774) is 5-(2,4-difluorophenyl)-1-ethylindole-3-carboxylic acid.
What is the SMILES notation for 5-(2,4-difluorophenyl)-1-ethylindole-3-carboxylic acid?
The canonical SMILES for 5-(2,4-difluorophenyl)-1-ethylindole-3-carboxylic acid is CCn1cc(C(=O)O)c2cc(-c3ccc(F)cc3F)ccc21.
What is the InChIKey of 5-(2,4-difluorophenyl)-1-ethylindole-3-carboxylic acid?
The InChIKey is KBXBHDUJPIYLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2NO2/c1-2-20-9-14(17(21)22)13-7-10(3-6-16(13)20)12-5-4-11(18)8-15(12)19/h3-9H,2H2,1H3,(H,21,22).
What are the key properties of 5-(2,4-difluorophenyl)-1-ethylindole-3-carboxylic acid?
5-(2,4-difluorophenyl)-1-ethylindole-3-carboxylic acid has a molecular weight of 301.29 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-difluorophenyl)-1-ethylindole-3-carboxylic acid is sourced from PubChem (CID 172654774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).