3-oxo-3-[5-(trifluoromethoxy)-1H-indol-2-yl]propanoic acid

C12H8F3NO4 — CID 170887093

IUPAC3-oxo-3-[5-(trifluoromethoxy)-1H-indol-2-yl]propanoic acid
SMILESO=C(O)CC(=O)c1cc2cc(OC(F)(F)F)ccc2[nH]1
InChIInChI=1S/C12H8F3NO4/c13-12(14,15)20-7-1-2-8-6(3-7)4-9(16-8)10(17)5-11(18)19/h1-4,16H,5H2,(H,18,19)
InChIKeyGAAMPBGVUOIIFC-UHFFFAOYSA-N
MW287.19 g/mol
LogP2.72
Rot. Bonds4

About 3-oxo-3-[5-(trifluoromethoxy)-1H-indol-2-yl]propanoic acid

3-oxo-3-[5-(trifluoromethoxy)-1H-indol-2-yl]propanoic acid (PubChem CID 170887093) has the molecular formula C12H8F3NO4 and a molecular weight of 287.19 g/mol. Its IUPAC name is 3-oxo-3-[5-(trifluoromethoxy)-1H-indol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-oxo-3-[5-(trifluoromethoxy)-1H-indol-2-yl]propanoic acid
PubChem CID170887093
Molecular FormulaC12H8F3NO4
Molecular Weight287.19 g/mol
Exact Mass287.04
IUPAC Name3-oxo-3-[5-(trifluoromethoxy)-1H-indol-2-yl]propanoic acid
SMILESO=C(O)CC(=O)c1cc2cc(OC(F)(F)F)ccc2[nH]1
InChIInChI=1S/C12H8F3NO4/c13-12(14,15)20-7-1-2-8-6(3-7)4-9(16-8)10(17)5-11(18)19/h1-4,16H,5H2,(H,18,19)
InChIKeyGAAMPBGVUOIIFC-UHFFFAOYSA-N
XLogP2.72
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.19
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[5-(trifluoromethoxy)-1H-indol-2-yl]acetic acid
CID 68638607
3-(5-fluoro-1H-indol-2-yl)-3-oxopropanoic acid
CID 170886871
3-(5-methyl-1H-indol-2-yl)-3-oxopropanoic acid
CID 165356574
5-fluoro-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-indole-2-carboxamide
CID 21014440
N-(4-chlorobenzoyl)-5-(trifluoromethoxy)-1H-indole-2-carbohydrazide
CID 22216811
4-methyl-4-[[6-(trifluoromethoxy)-1H-indole-2-carbonyl]amino]pentanoic acid
CID 119204049
N-[2-(5-bromo-7-fluoro-2-methyl-1H-indol-3-yl)ethyl]-5-(trifluoromethoxy)-1H-indole-2-carboxamide
CID 70920633
2-hydroxy-1-(5-phenylmethoxy-1H-indol-2-yl)ethanone
CID 172736590
N-[2-[1-(hydroxymethyl)cyclopropyl]ethyl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide
CID 166236291
N-(3-phenylprop-2-ynyl)-6-(trifluoromethoxy)-1H-indole-2-carboxamide
CID 87034067
1-[5-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]oxy-1H-indol-2-yl]ethanone
CID 123544264
methyl 2-[[4-(trifluoromethoxy)phenyl]methyl]-1H-indole-5-carboxylate
CID 130432952

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[5-(trifluoromethoxy)-1H-indol-2-yl]propanoic acid?
The IUPAC name of 3-oxo-3-[5-(trifluoromethoxy)-1H-indol-2-yl]propanoic acid (CID 170887093) is 3-oxo-3-[5-(trifluoromethoxy)-1H-indol-2-yl]propanoic acid.
What is the SMILES notation for 3-oxo-3-[5-(trifluoromethoxy)-1H-indol-2-yl]propanoic acid?
The canonical SMILES for 3-oxo-3-[5-(trifluoromethoxy)-1H-indol-2-yl]propanoic acid is O=C(O)CC(=O)c1cc2cc(OC(F)(F)F)ccc2[nH]1.
What is the InChIKey of 3-oxo-3-[5-(trifluoromethoxy)-1H-indol-2-yl]propanoic acid?
The InChIKey is GAAMPBGVUOIIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO4/c13-12(14,15)20-7-1-2-8-6(3-7)4-9(16-8)10(17)5-11(18)19/h1-4,16H,5H2,(H,18,19).
What are the key properties of 3-oxo-3-[5-(trifluoromethoxy)-1H-indol-2-yl]propanoic acid?
3-oxo-3-[5-(trifluoromethoxy)-1H-indol-2-yl]propanoic acid has a molecular weight of 287.19 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-[5-(trifluoromethoxy)-1H-indol-2-yl]propanoic acid is sourced from PubChem (CID 170887093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).