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

C17H13F2NO2 — CID 172654770

IUPAC5-(2,3-difluorophenyl)-1-ethylindole-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c2cc(-c3cccc(F)c3F)ccc21
InChIInChI=1S/C17H13F2NO2/c1-2-20-9-13(17(21)22)12-8-10(6-7-15(12)20)11-4-3-5-14(18)16(11)19/h3-9H,2H2,1H3,(H,21,22)
InChIKeyLOQRABSEQZOIBI-UHFFFAOYSA-N
MW301.29 g/mol
LogP4.30
Rot. Bonds3

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

5-(2,3-difluorophenyl)-1-ethylindole-3-carboxylic acid (PubChem CID 172654770) has the molecular formula C17H13F2NO2 and a molecular weight of 301.29 g/mol. Its IUPAC name is 5-(2,3-difluorophenyl)-1-ethylindole-3-carboxylic acid.

Molecular Properties

Compound Name5-(2,3-difluorophenyl)-1-ethylindole-3-carboxylic acid
PubChem CID172654770
Molecular FormulaC17H13F2NO2
Molecular Weight301.29 g/mol
Exact Mass301.09
IUPAC Name5-(2,3-difluorophenyl)-1-ethylindole-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c2cc(-c3cccc(F)c3F)ccc21
InChIInChI=1S/C17H13F2NO2/c1-2-20-9-13(17(21)22)12-8-10(6-7-15(12)20)11-4-3-5-14(18)16(11)19/h3-9H,2H2,1H3,(H,21,22)
InChIKeyLOQRABSEQZOIBI-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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Related Compounds

5-(2,4-difluorophenyl)-1-ethylindole-3-carboxylic acid
CID 172654774
1-ethyl-5-methylindole-3-carboxylic acid
CID 52911028
4-(2,3-difluorophenyl)-2-fluorobenzoic acid
CID 53225927
6-(2-fluorophenyl)-1-(2-methylpropyl)indole-3-carboxylic acid
CID 172674811
1-methyl-5-[2-(trifluoromethoxy)phenyl]indole-3-carboxylic acid
CID 172654697
3-(2,3-difluorophenyl)-1-propylpyrazole-4-carboxylic acid
CID 114059314
6-(3-ethoxyphenyl)-1-(2,2,2-trifluoroethyl)indole-3-carboxylic acid
CID 172674772
6-ethyl-2,3-dihydro-[1,4]dioxino[2,3-f]indole-8-carboxylic acid
CID 83947489
3-(2,3-difluorophenyl)-2-fluorobenzoic acid
CID 113242003
2-(2,3-difluorophenyl)-4,5-difluorobenzoic acid
CID 118807060
5-(2,3-difluorophenyl)-2-fluorobenzoyl chloride
CID 118806458
methyl 5-(2,3-difluorophenyl)-2-fluorobenzoate
CID 134635149

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-difluorophenyl)-1-ethylindole-3-carboxylic acid?
The IUPAC name of 5-(2,3-difluorophenyl)-1-ethylindole-3-carboxylic acid (CID 172654770) is 5-(2,3-difluorophenyl)-1-ethylindole-3-carboxylic acid.
What is the SMILES notation for 5-(2,3-difluorophenyl)-1-ethylindole-3-carboxylic acid?
The canonical SMILES for 5-(2,3-difluorophenyl)-1-ethylindole-3-carboxylic acid is CCn1cc(C(=O)O)c2cc(-c3cccc(F)c3F)ccc21.
What is the InChIKey of 5-(2,3-difluorophenyl)-1-ethylindole-3-carboxylic acid?
The InChIKey is LOQRABSEQZOIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2NO2/c1-2-20-9-13(17(21)22)12-8-10(6-7-15(12)20)11-4-3-5-14(18)16(11)19/h3-9H,2H2,1H3,(H,21,22).
What are the key properties of 5-(2,3-difluorophenyl)-1-ethylindole-3-carboxylic acid?
5-(2,3-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-(2,3-difluorophenyl)-1-ethylindole-3-carboxylic acid is sourced from PubChem (CID 172654770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).