7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carboxylic acid

C13H11F4NO4 — CID 46175649

IUPAC7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carboxylic acid
SMILESCOCCn1cc(C(=O)O)c2c(OC(F)(F)F)ccc(F)c21
InChIInChI=1S/C13H11F4NO4/c1-21-5-4-18-6-7(12(19)20)10-9(22-13(15,16)17)3-2-8(14)11(10)18/h2-3,6H,4-5H2,1H3,(H,19,20)
InChIKeyWEYLKNDVRTXZFH-UHFFFAOYSA-N
MW321.23 g/mol
LogP3.02
Rot. Bonds5

About 7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carboxylic acid

7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carboxylic acid (PubChem CID 46175649) has the molecular formula C13H11F4NO4 and a molecular weight of 321.23 g/mol. Its IUPAC name is 7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carboxylic acid.

Molecular Properties

Compound Name7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carboxylic acid
PubChem CID46175649
Molecular FormulaC13H11F4NO4
Molecular Weight321.23 g/mol
Exact Mass321.06
IUPAC Name7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carboxylic acid
SMILESCOCCn1cc(C(=O)O)c2c(OC(F)(F)F)ccc(F)c21
InChIInChI=1S/C13H11F4NO4/c1-21-5-4-18-6-7(12(19)20)10-9(22-13(15,16)17)3-2-8(14)11(10)18/h2-3,6H,4-5H2,1H3,(H,19,20)
InChIKeyWEYLKNDVRTXZFH-UHFFFAOYSA-N
XLogP3.02
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.23
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carboxylic acid?
The IUPAC name of 7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carboxylic acid (CID 46175649) is 7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carboxylic acid.
What is the SMILES notation for 7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carboxylic acid?
The canonical SMILES for 7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carboxylic acid is COCCn1cc(C(=O)O)c2c(OC(F)(F)F)ccc(F)c21.
What is the InChIKey of 7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carboxylic acid?
The InChIKey is WEYLKNDVRTXZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F4NO4/c1-21-5-4-18-6-7(12(19)20)10-9(22-13(15,16)17)3-2-8(14)11(10)18/h2-3,6H,4-5H2,1H3,(H,19,20).
What are the key properties of 7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carboxylic acid?
7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carboxylic acid has a molecular weight of 321.23 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carboxylic acid is sourced from PubChem (CID 46175649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).