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

C14H14F3NO3 — CID 4126069

IUPACethyl 3,3,3-trifluoro-2-hydroxy-2-(2-methyl-1H-indol-3-yl)propanoate
SMILESCCOC(=O)C(O)(c1c(C)[nH]c2ccccc12)C(F)(F)F
InChIInChI=1S/C14H14F3NO3/c1-3-21-12(19)13(20,14(15,16)17)11-8(2)18-10-7-5-4-6-9(10)11/h4-7,18,20H,3H2,1-2H3
InChIKeyOKLMMCIKGHSFQE-UHFFFAOYSA-N
MW301.26 g/mol
LogP2.79
Rot. Bonds3

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

ethyl 3,3,3-trifluoro-2-hydroxy-2-(2-methyl-1H-indol-3-yl)propanoate (PubChem CID 4126069) has the molecular formula C14H14F3NO3 and a molecular weight of 301.26 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-hydroxy-2-(2-methyl-1H-indol-3-yl)propanoate.

Molecular Properties

Compound Nameethyl 3,3,3-trifluoro-2-hydroxy-2-(2-methyl-1H-indol-3-yl)propanoate
PubChem CID4126069
Molecular FormulaC14H14F3NO3
Molecular Weight301.26 g/mol
Exact Mass301.09
IUPAC Nameethyl 3,3,3-trifluoro-2-hydroxy-2-(2-methyl-1H-indol-3-yl)propanoate
SMILESCCOC(=O)C(O)(c1c(C)[nH]c2ccccc12)C(F)(F)F
InChIInChI=1S/C14H14F3NO3/c1-3-21-12(19)13(20,14(15,16)17)11-8(2)18-10-7-5-4-6-9(10)11/h4-7,18,20H,3H2,1-2H3
InChIKeyOKLMMCIKGHSFQE-UHFFFAOYSA-N
XLogP2.79
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 52.79
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-(2-methyl-1H-indol-3-yl)propanoate?
The IUPAC name of ethyl 3,3,3-trifluoro-2-hydroxy-2-(2-methyl-1H-indol-3-yl)propanoate (CID 4126069) is ethyl 3,3,3-trifluoro-2-hydroxy-2-(2-methyl-1H-indol-3-yl)propanoate.
What is the SMILES notation for ethyl 3,3,3-trifluoro-2-hydroxy-2-(2-methyl-1H-indol-3-yl)propanoate?
The canonical SMILES for ethyl 3,3,3-trifluoro-2-hydroxy-2-(2-methyl-1H-indol-3-yl)propanoate is CCOC(=O)C(O)(c1c(C)[nH]c2ccccc12)C(F)(F)F.
What is the InChIKey of ethyl 3,3,3-trifluoro-2-hydroxy-2-(2-methyl-1H-indol-3-yl)propanoate?
The InChIKey is OKLMMCIKGHSFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO3/c1-3-21-12(19)13(20,14(15,16)17)11-8(2)18-10-7-5-4-6-9(10)11/h4-7,18,20H,3H2,1-2H3.
What are the key properties of ethyl 3,3,3-trifluoro-2-hydroxy-2-(2-methyl-1H-indol-3-yl)propanoate?
ethyl 3,3,3-trifluoro-2-hydroxy-2-(2-methyl-1H-indol-3-yl)propanoate has a molecular weight of 301.26 g/mol, XLogP of 2.79, 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-(2-methyl-1H-indol-3-yl)propanoate is sourced from PubChem (CID 4126069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).