3-(1H-indol-5-yl)-2-(2,2,2-trifluoroethoxy)prop-2-enoic acid

C13H10F3NO3 — CID 68571272

IUPAC3-(1H-indol-5-yl)-2-(2,2,2-trifluoroethoxy)prop-2-enoic acid
SMILESO=C(O)C(=Cc1ccc2[nH]ccc2c1)OCC(F)(F)F
InChIInChI=1S/C13H10F3NO3/c14-13(15,16)7-20-11(12(18)19)6-8-1-2-10-9(5-8)3-4-17-10/h1-6,17H,7H2,(H,18,19)
InChIKeyCIFHIYVFYAAAPI-UHFFFAOYSA-N
MW285.22 g/mol
LogP3.17
Rot. Bonds4

About 3-(1H-indol-5-yl)-2-(2,2,2-trifluoroethoxy)prop-2-enoic acid

3-(1H-indol-5-yl)-2-(2,2,2-trifluoroethoxy)prop-2-enoic acid (PubChem CID 68571272) has the molecular formula C13H10F3NO3 and a molecular weight of 285.22 g/mol. Its IUPAC name is 3-(1H-indol-5-yl)-2-(2,2,2-trifluoroethoxy)prop-2-enoic acid.

Molecular Properties

Compound Name3-(1H-indol-5-yl)-2-(2,2,2-trifluoroethoxy)prop-2-enoic acid
PubChem CID68571272
Molecular FormulaC13H10F3NO3
Molecular Weight285.22 g/mol
Exact Mass285.06
IUPAC Name3-(1H-indol-5-yl)-2-(2,2,2-trifluoroethoxy)prop-2-enoic acid
SMILESO=C(O)C(=Cc1ccc2[nH]ccc2c1)OCC(F)(F)F
InChIInChI=1S/C13H10F3NO3/c14-13(15,16)7-20-11(12(18)19)6-8-1-2-10-9(5-8)3-4-17-10/h1-6,17H,7H2,(H,18,19)
InChIKeyCIFHIYVFYAAAPI-UHFFFAOYSA-N
XLogP3.17
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.22
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-5-yl)-2-(2,2,2-trifluoroethoxy)prop-2-enoic acid?
The IUPAC name of 3-(1H-indol-5-yl)-2-(2,2,2-trifluoroethoxy)prop-2-enoic acid (CID 68571272) is 3-(1H-indol-5-yl)-2-(2,2,2-trifluoroethoxy)prop-2-enoic acid.
What is the SMILES notation for 3-(1H-indol-5-yl)-2-(2,2,2-trifluoroethoxy)prop-2-enoic acid?
The canonical SMILES for 3-(1H-indol-5-yl)-2-(2,2,2-trifluoroethoxy)prop-2-enoic acid is O=C(O)C(=Cc1ccc2[nH]ccc2c1)OCC(F)(F)F.
What is the InChIKey of 3-(1H-indol-5-yl)-2-(2,2,2-trifluoroethoxy)prop-2-enoic acid?
The InChIKey is CIFHIYVFYAAAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO3/c14-13(15,16)7-20-11(12(18)19)6-8-1-2-10-9(5-8)3-4-17-10/h1-6,17H,7H2,(H,18,19).
What are the key properties of 3-(1H-indol-5-yl)-2-(2,2,2-trifluoroethoxy)prop-2-enoic acid?
3-(1H-indol-5-yl)-2-(2,2,2-trifluoroethoxy)prop-2-enoic acid has a molecular weight of 285.22 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-5-yl)-2-(2,2,2-trifluoroethoxy)prop-2-enoic acid is sourced from PubChem (CID 68571272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).