1-ethyl-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]indole-2-carboxylic acid

C20H17F3N2O3 — CID 22330752

IUPAC1-ethyl-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]indole-2-carboxylic acid
SMILESCCn1c(C(=O)O)c(CC(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C20H17F3N2O3/c1-2-25-16-9-4-3-8-14(16)15(18(25)19(27)28)11-17(26)24-13-7-5-6-12(10-13)20(21,22)23/h3-10H,2,11H2,1H3,(H,24,26)(H,27,28)
InChIKeyXYNBBWDSPHOEEM-UHFFFAOYSA-N
MW390.36 g/mol
LogP4.56
Rot. Bonds5

About 1-ethyl-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]indole-2-carboxylic acid

1-ethyl-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]indole-2-carboxylic acid (PubChem CID 22330752) has the molecular formula C20H17F3N2O3 and a molecular weight of 390.36 g/mol. Its IUPAC name is 1-ethyl-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]indole-2-carboxylic acid
PubChem CID22330752
Molecular FormulaC20H17F3N2O3
Molecular Weight390.36 g/mol
Exact Mass390.12
IUPAC Name1-ethyl-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]indole-2-carboxylic acid
SMILESCCn1c(C(=O)O)c(CC(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C20H17F3N2O3/c1-2-25-16-9-4-3-8-14(16)15(18(25)19(27)28)11-17(26)24-13-7-5-6-12(10-13)20(21,22)23/h3-10H,2,11H2,1H3,(H,24,26)(H,27,28)
InChIKeyXYNBBWDSPHOEEM-UHFFFAOYSA-N
XLogP4.56
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]indole-2-carboxylic acid?
The IUPAC name of 1-ethyl-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]indole-2-carboxylic acid (CID 22330752) is 1-ethyl-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]indole-2-carboxylic acid.
What is the SMILES notation for 1-ethyl-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]indole-2-carboxylic acid?
The canonical SMILES for 1-ethyl-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]indole-2-carboxylic acid is CCn1c(C(=O)O)c(CC(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc21.
What is the InChIKey of 1-ethyl-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]indole-2-carboxylic acid?
The InChIKey is XYNBBWDSPHOEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O3/c1-2-25-16-9-4-3-8-14(16)15(18(25)19(27)28)11-17(26)24-13-7-5-6-12(10-13)20(21,22)23/h3-10H,2,11H2,1H3,(H,24,26)(H,27,28).
What are the key properties of 1-ethyl-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]indole-2-carboxylic acid?
1-ethyl-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]indole-2-carboxylic acid has a molecular weight of 390.36 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]indole-2-carboxylic acid is sourced from PubChem (CID 22330752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).