ethyl 3-(5-chloro-1H-indol-3-yl)-4,4,4-trifluoro-3-hydroxybutanoate

C14H13ClF3NO3 — CID 23237339

IUPACethyl 3-(5-chloro-1H-indol-3-yl)-4,4,4-trifluoro-3-hydroxybutanoate
SMILESCCOC(=O)CC(O)(c1c[nH]c2ccc(Cl)cc12)C(F)(F)F
InChIInChI=1S/C14H13ClF3NO3/c1-2-22-12(20)6-13(21,14(16,17)18)10-7-19-11-4-3-8(15)5-9(10)11/h3-5,7,19,21H,2,6H2,1H3
InChIKeyPERFKKGDTFEXKQ-UHFFFAOYSA-N
MW335.71 g/mol
LogP3.52
Rot. Bonds4

About ethyl 3-(5-chloro-1H-indol-3-yl)-4,4,4-trifluoro-3-hydroxybutanoate

ethyl 3-(5-chloro-1H-indol-3-yl)-4,4,4-trifluoro-3-hydroxybutanoate (PubChem CID 23237339) has the molecular formula C14H13ClF3NO3 and a molecular weight of 335.71 g/mol. Its IUPAC name is ethyl 3-(5-chloro-1H-indol-3-yl)-4,4,4-trifluoro-3-hydroxybutanoate.

Molecular Properties

Compound Nameethyl 3-(5-chloro-1H-indol-3-yl)-4,4,4-trifluoro-3-hydroxybutanoate
PubChem CID23237339
Molecular FormulaC14H13ClF3NO3
Molecular Weight335.71 g/mol
Exact Mass335.05
IUPAC Nameethyl 3-(5-chloro-1H-indol-3-yl)-4,4,4-trifluoro-3-hydroxybutanoate
SMILESCCOC(=O)CC(O)(c1c[nH]c2ccc(Cl)cc12)C(F)(F)F
InChIInChI=1S/C14H13ClF3NO3/c1-2-22-12(20)6-13(21,14(16,17)18)10-7-19-11-4-3-8(15)5-9(10)11/h3-5,7,19,21H,2,6H2,1H3
InChIKeyPERFKKGDTFEXKQ-UHFFFAOYSA-N
XLogP3.52
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.71
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-chloro-1H-indol-3-yl)-4,4,4-trifluoro-3-hydroxybutanoate?
The IUPAC name of ethyl 3-(5-chloro-1H-indol-3-yl)-4,4,4-trifluoro-3-hydroxybutanoate (CID 23237339) is ethyl 3-(5-chloro-1H-indol-3-yl)-4,4,4-trifluoro-3-hydroxybutanoate.
What is the SMILES notation for ethyl 3-(5-chloro-1H-indol-3-yl)-4,4,4-trifluoro-3-hydroxybutanoate?
The canonical SMILES for ethyl 3-(5-chloro-1H-indol-3-yl)-4,4,4-trifluoro-3-hydroxybutanoate is CCOC(=O)CC(O)(c1c[nH]c2ccc(Cl)cc12)C(F)(F)F.
What is the InChIKey of ethyl 3-(5-chloro-1H-indol-3-yl)-4,4,4-trifluoro-3-hydroxybutanoate?
The InChIKey is PERFKKGDTFEXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF3NO3/c1-2-22-12(20)6-13(21,14(16,17)18)10-7-19-11-4-3-8(15)5-9(10)11/h3-5,7,19,21H,2,6H2,1H3.
What are the key properties of ethyl 3-(5-chloro-1H-indol-3-yl)-4,4,4-trifluoro-3-hydroxybutanoate?
ethyl 3-(5-chloro-1H-indol-3-yl)-4,4,4-trifluoro-3-hydroxybutanoate has a molecular weight of 335.71 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-chloro-1H-indol-3-yl)-4,4,4-trifluoro-3-hydroxybutanoate is sourced from PubChem (CID 23237339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).