2-[[3-(3-ethoxy-3-oxo-1-phenylpropyl)-1H-indol-6-yl]oxy]acetic acid;2,2,2-trifluoroacetic acid

C23H22F3NO7 — CID 22714548

IUPAC2-[[3-(3-ethoxy-3-oxo-1-phenylpropyl)-1H-indol-6-yl]oxy]acetic acid;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)CC(c1ccccc1)c1c[nH]c2cc(OCC(=O)O)ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C21H21NO5.C2HF3O2/c1-2-26-21(25)11-17(14-6-4-3-5-7-14)18-12-22-19-10-15(8-9-16(18)19)27-13-20(23)24;3-2(4,5)1(6)7/h3-10,12,17,22H,2,11,13H2,1H3,(H,23,24);(H,6,7)
InChIKeyGITKMIUXXOVALP-UHFFFAOYSA-N
MW481.42 g/mol
LogP4.35
Rot. Bonds8

About 2-[[3-(3-ethoxy-3-oxo-1-phenylpropyl)-1H-indol-6-yl]oxy]acetic acid;2,2,2-trifluoroacetic acid

2-[[3-(3-ethoxy-3-oxo-1-phenylpropyl)-1H-indol-6-yl]oxy]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 22714548) has the molecular formula C23H22F3NO7 and a molecular weight of 481.42 g/mol. Its IUPAC name is 2-[[3-(3-ethoxy-3-oxo-1-phenylpropyl)-1H-indol-6-yl]oxy]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[3-(3-ethoxy-3-oxo-1-phenylpropyl)-1H-indol-6-yl]oxy]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID22714548
Molecular FormulaC23H22F3NO7
Molecular Weight481.42 g/mol
Exact Mass481.13
IUPAC Name2-[[3-(3-ethoxy-3-oxo-1-phenylpropyl)-1H-indol-6-yl]oxy]acetic acid;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)CC(c1ccccc1)c1c[nH]c2cc(OCC(=O)O)ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C21H21NO5.C2HF3O2/c1-2-26-21(25)11-17(14-6-4-3-5-7-14)18-12-22-19-10-15(8-9-16(18)19)27-13-20(23)24;3-2(4,5)1(6)7/h3-10,12,17,22H,2,11,13H2,1H3,(H,23,24);(H,6,7)
InChIKeyGITKMIUXXOVALP-UHFFFAOYSA-N
XLogP4.35
TPSA125.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.42
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-ethoxy-3-oxo-1-phenylpropyl)-1H-indol-6-yl]oxy]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[3-(3-ethoxy-3-oxo-1-phenylpropyl)-1H-indol-6-yl]oxy]acetic acid;2,2,2-trifluoroacetic acid (CID 22714548) is 2-[[3-(3-ethoxy-3-oxo-1-phenylpropyl)-1H-indol-6-yl]oxy]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[3-(3-ethoxy-3-oxo-1-phenylpropyl)-1H-indol-6-yl]oxy]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[3-(3-ethoxy-3-oxo-1-phenylpropyl)-1H-indol-6-yl]oxy]acetic acid;2,2,2-trifluoroacetic acid is CCOC(=O)CC(c1ccccc1)c1c[nH]c2cc(OCC(=O)O)ccc12.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[3-(3-ethoxy-3-oxo-1-phenylpropyl)-1H-indol-6-yl]oxy]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is GITKMIUXXOVALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5.C2HF3O2/c1-2-26-21(25)11-17(14-6-4-3-5-7-14)18-12-22-19-10-15(8-9-16(18)19)27-13-20(23)24;3-2(4,5)1(6)7/h3-10,12,17,22H,2,11,13H2,1H3,(H,23,24);(H,6,7).
What are the key properties of 2-[[3-(3-ethoxy-3-oxo-1-phenylpropyl)-1H-indol-6-yl]oxy]acetic acid;2,2,2-trifluoroacetic acid?
2-[[3-(3-ethoxy-3-oxo-1-phenylpropyl)-1H-indol-6-yl]oxy]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 481.42 g/mol, XLogP of 4.35, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-ethoxy-3-oxo-1-phenylpropyl)-1H-indol-6-yl]oxy]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22714548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).