2-[1-ethyl-7-(trifluoromethyl)indol-3-yl]-2-methylpropanoic acid

C15H16F3NO2 — CID 117197367

IUPAC2-[1-ethyl-7-(trifluoromethyl)indol-3-yl]-2-methylpropanoic acid
SMILESCCn1cc(C(C)(C)C(=O)O)c2cccc(C(F)(F)F)c21
InChIInChI=1S/C15H16F3NO2/c1-4-19-8-11(14(2,3)13(20)21)9-6-5-7-10(12(9)19)15(16,17)18/h5-8H,4H2,1-3H3,(H,20,21)
InChIKeyCNDKRSRKWFPBHG-UHFFFAOYSA-N
MW299.29 g/mol
LogP4.04
Rot. Bonds3

About 2-[1-ethyl-7-(trifluoromethyl)indol-3-yl]-2-methylpropanoic acid

2-[1-ethyl-7-(trifluoromethyl)indol-3-yl]-2-methylpropanoic acid (PubChem CID 117197367) has the molecular formula C15H16F3NO2 and a molecular weight of 299.29 g/mol. Its IUPAC name is 2-[1-ethyl-7-(trifluoromethyl)indol-3-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[1-ethyl-7-(trifluoromethyl)indol-3-yl]-2-methylpropanoic acid
PubChem CID117197367
Molecular FormulaC15H16F3NO2
Molecular Weight299.29 g/mol
Exact Mass299.11
IUPAC Name2-[1-ethyl-7-(trifluoromethyl)indol-3-yl]-2-methylpropanoic acid
SMILESCCn1cc(C(C)(C)C(=O)O)c2cccc(C(F)(F)F)c21
InChIInChI=1S/C15H16F3NO2/c1-4-19-8-11(14(2,3)13(20)21)9-6-5-7-10(12(9)19)15(16,17)18/h5-8H,4H2,1-3H3,(H,20,21)
InChIKeyCNDKRSRKWFPBHG-UHFFFAOYSA-N
XLogP4.04
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-ethyl-7-(trifluoromethyl)indol-3-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[1-ethyl-7-(trifluoromethyl)indol-3-yl]-2-methylpropanoic acid (CID 117197367) is 2-[1-ethyl-7-(trifluoromethyl)indol-3-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[1-ethyl-7-(trifluoromethyl)indol-3-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[1-ethyl-7-(trifluoromethyl)indol-3-yl]-2-methylpropanoic acid is CCn1cc(C(C)(C)C(=O)O)c2cccc(C(F)(F)F)c21.
What is the InChIKey of 2-[1-ethyl-7-(trifluoromethyl)indol-3-yl]-2-methylpropanoic acid?
The InChIKey is CNDKRSRKWFPBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO2/c1-4-19-8-11(14(2,3)13(20)21)9-6-5-7-10(12(9)19)15(16,17)18/h5-8H,4H2,1-3H3,(H,20,21).
What are the key properties of 2-[1-ethyl-7-(trifluoromethyl)indol-3-yl]-2-methylpropanoic acid?
2-[1-ethyl-7-(trifluoromethyl)indol-3-yl]-2-methylpropanoic acid has a molecular weight of 299.29 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-ethyl-7-(trifluoromethyl)indol-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 117197367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).