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

C13H12F3NO3 — CID 3726295

IUPACethyl 3,3,3-trifluoro-2-hydroxy-2-(1H-indol-3-yl)propanoate
SMILESCCOC(=O)C(O)(c1c[nH]c2ccccc12)C(F)(F)F
InChIInChI=1S/C13H12F3NO3/c1-2-20-11(18)12(19,13(14,15)16)9-7-17-10-6-4-3-5-8(9)10/h3-7,17,19H,2H2,1H3
InChIKeyCYSKFJCLFAQXJX-UHFFFAOYSA-N
MW287.24 g/mol
LogP2.48
Rot. Bonds3

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

ethyl 3,3,3-trifluoro-2-hydroxy-2-(1H-indol-3-yl)propanoate (PubChem CID 3726295) has the molecular formula C13H12F3NO3 and a molecular weight of 287.24 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-hydroxy-2-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Nameethyl 3,3,3-trifluoro-2-hydroxy-2-(1H-indol-3-yl)propanoate
PubChem CID3726295
Molecular FormulaC13H12F3NO3
Molecular Weight287.24 g/mol
Exact Mass287.08
IUPAC Nameethyl 3,3,3-trifluoro-2-hydroxy-2-(1H-indol-3-yl)propanoate
SMILESCCOC(=O)C(O)(c1c[nH]c2ccccc12)C(F)(F)F
InChIInChI=1S/C13H12F3NO3/c1-2-20-11(18)12(19,13(14,15)16)9-7-17-10-6-4-3-5-8(9)10/h3-7,17,19H,2H2,1H3
InChIKeyCYSKFJCLFAQXJX-UHFFFAOYSA-N
XLogP2.48
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,3,3-trifluoro-2-hydroxy-2-(1H-indol-3-yl)propanoate?
The IUPAC name of ethyl 3,3,3-trifluoro-2-hydroxy-2-(1H-indol-3-yl)propanoate (CID 3726295) is ethyl 3,3,3-trifluoro-2-hydroxy-2-(1H-indol-3-yl)propanoate.
What is the SMILES notation for ethyl 3,3,3-trifluoro-2-hydroxy-2-(1H-indol-3-yl)propanoate?
The canonical SMILES for ethyl 3,3,3-trifluoro-2-hydroxy-2-(1H-indol-3-yl)propanoate is CCOC(=O)C(O)(c1c[nH]c2ccccc12)C(F)(F)F.
What is the InChIKey of ethyl 3,3,3-trifluoro-2-hydroxy-2-(1H-indol-3-yl)propanoate?
The InChIKey is CYSKFJCLFAQXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO3/c1-2-20-11(18)12(19,13(14,15)16)9-7-17-10-6-4-3-5-8(9)10/h3-7,17,19H,2H2,1H3.
What are the key properties of ethyl 3,3,3-trifluoro-2-hydroxy-2-(1H-indol-3-yl)propanoate?
ethyl 3,3,3-trifluoro-2-hydroxy-2-(1H-indol-3-yl)propanoate has a molecular weight of 287.24 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,3-trifluoro-2-hydroxy-2-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 3726295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).