ethyl 2-(5-chloro-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate

C13H11ClF3NO3 — CID 23237330

IUPACethyl 2-(5-chloro-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCOC(=O)C(O)(c1c[nH]c2ccc(Cl)cc12)C(F)(F)F
InChIInChI=1S/C13H11ClF3NO3/c1-2-21-11(19)12(20,13(15,16)17)9-6-18-10-4-3-7(14)5-8(9)10/h3-6,18,20H,2H2,1H3
InChIKeyOLRGYRGXTOWWEB-UHFFFAOYSA-N
MW321.68 g/mol
LogP3.13
Rot. Bonds3

About ethyl 2-(5-chloro-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate

ethyl 2-(5-chloro-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate (PubChem CID 23237330) has the molecular formula C13H11ClF3NO3 and a molecular weight of 321.68 g/mol. Its IUPAC name is ethyl 2-(5-chloro-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 2-(5-chloro-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate
PubChem CID23237330
Molecular FormulaC13H11ClF3NO3
Molecular Weight321.68 g/mol
Exact Mass321.04
IUPAC Nameethyl 2-(5-chloro-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCOC(=O)C(O)(c1c[nH]c2ccc(Cl)cc12)C(F)(F)F
InChIInChI=1S/C13H11ClF3NO3/c1-2-21-11(19)12(20,13(15,16)17)9-6-18-10-4-3-7(14)5-8(9)10/h3-6,18,20H,2H2,1H3
InChIKeyOLRGYRGXTOWWEB-UHFFFAOYSA-N
XLogP3.13
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.68
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-chloro-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate?
The IUPAC name of ethyl 2-(5-chloro-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate (CID 23237330) is ethyl 2-(5-chloro-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate.
What is the SMILES notation for ethyl 2-(5-chloro-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate?
The canonical SMILES for ethyl 2-(5-chloro-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate is CCOC(=O)C(O)(c1c[nH]c2ccc(Cl)cc12)C(F)(F)F.
What is the InChIKey of ethyl 2-(5-chloro-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate?
The InChIKey is OLRGYRGXTOWWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3NO3/c1-2-21-11(19)12(20,13(15,16)17)9-6-18-10-4-3-7(14)5-8(9)10/h3-6,18,20H,2H2,1H3.
What are the key properties of ethyl 2-(5-chloro-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate?
ethyl 2-(5-chloro-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate has a molecular weight of 321.68 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-chloro-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate is sourced from PubChem (CID 23237330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).