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

C15H16F3NO3 — CID 135003503

IUPACethyl 2-(2-ethyl-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCOC(=O)C(O)(c1c(CC)[nH]c2ccccc12)C(F)(F)F
InChIInChI=1S/C15H16F3NO3/c1-3-10-12(9-7-5-6-8-11(9)19-10)14(21,15(16,17)18)13(20)22-4-2/h5-8,19,21H,3-4H2,1-2H3
InChIKeyRCKLDMXSSIQCBB-UHFFFAOYSA-N
MW315.29 g/mol
LogP3.04
Rot. Bonds4

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

ethyl 2-(2-ethyl-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate (PubChem CID 135003503) has the molecular formula C15H16F3NO3 and a molecular weight of 315.29 g/mol. Its IUPAC name is ethyl 2-(2-ethyl-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 2-(2-ethyl-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate
PubChem CID135003503
Molecular FormulaC15H16F3NO3
Molecular Weight315.29 g/mol
Exact Mass315.11
IUPAC Nameethyl 2-(2-ethyl-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCOC(=O)C(O)(c1c(CC)[nH]c2ccccc12)C(F)(F)F
InChIInChI=1S/C15H16F3NO3/c1-3-10-12(9-7-5-6-8-11(9)19-10)14(21,15(16,17)18)13(20)22-4-2/h5-8,19,21H,3-4H2,1-2H3
InChIKeyRCKLDMXSSIQCBB-UHFFFAOYSA-N
XLogP3.04
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-ethyl-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate?
The IUPAC name of ethyl 2-(2-ethyl-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate (CID 135003503) is ethyl 2-(2-ethyl-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate.
What is the SMILES notation for ethyl 2-(2-ethyl-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate?
The canonical SMILES for ethyl 2-(2-ethyl-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate is CCOC(=O)C(O)(c1c(CC)[nH]c2ccccc12)C(F)(F)F.
What is the InChIKey of ethyl 2-(2-ethyl-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate?
The InChIKey is RCKLDMXSSIQCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO3/c1-3-10-12(9-7-5-6-8-11(9)19-10)14(21,15(16,17)18)13(20)22-4-2/h5-8,19,21H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(2-ethyl-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate?
ethyl 2-(2-ethyl-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate has a molecular weight of 315.29 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-ethyl-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate is sourced from PubChem (CID 135003503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).