ethyl 4,4,4-trifluoro-3-hydroxy-3-(1H-indol-3-yl)butanoate

C14H14F3NO3 — CID 23237332

IUPACethyl 4,4,4-trifluoro-3-hydroxy-3-(1H-indol-3-yl)butanoate
SMILESCCOC(=O)CC(O)(c1c[nH]c2ccccc12)C(F)(F)F
InChIInChI=1S/C14H14F3NO3/c1-2-21-12(19)7-13(20,14(15,16)17)10-8-18-11-6-4-3-5-9(10)11/h3-6,8,18,20H,2,7H2,1H3
InChIKeyMSMDWJHFVJEJFH-UHFFFAOYSA-N
MW301.26 g/mol
LogP2.87
Rot. Bonds4

About ethyl 4,4,4-trifluoro-3-hydroxy-3-(1H-indol-3-yl)butanoate

ethyl 4,4,4-trifluoro-3-hydroxy-3-(1H-indol-3-yl)butanoate (PubChem CID 23237332) has the molecular formula C14H14F3NO3 and a molecular weight of 301.26 g/mol. Its IUPAC name is ethyl 4,4,4-trifluoro-3-hydroxy-3-(1H-indol-3-yl)butanoate.

Molecular Properties

Compound Nameethyl 4,4,4-trifluoro-3-hydroxy-3-(1H-indol-3-yl)butanoate
PubChem CID23237332
Molecular FormulaC14H14F3NO3
Molecular Weight301.26 g/mol
Exact Mass301.09
IUPAC Nameethyl 4,4,4-trifluoro-3-hydroxy-3-(1H-indol-3-yl)butanoate
SMILESCCOC(=O)CC(O)(c1c[nH]c2ccccc12)C(F)(F)F
InChIInChI=1S/C14H14F3NO3/c1-2-21-12(19)7-13(20,14(15,16)17)10-8-18-11-6-4-3-5-9(10)11/h3-6,8,18,20H,2,7H2,1H3
InChIKeyMSMDWJHFVJEJFH-UHFFFAOYSA-N
XLogP2.87
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,4-trifluoro-3-hydroxy-3-(1H-indol-3-yl)butanoate?
The IUPAC name of ethyl 4,4,4-trifluoro-3-hydroxy-3-(1H-indol-3-yl)butanoate (CID 23237332) is ethyl 4,4,4-trifluoro-3-hydroxy-3-(1H-indol-3-yl)butanoate.
What is the SMILES notation for ethyl 4,4,4-trifluoro-3-hydroxy-3-(1H-indol-3-yl)butanoate?
The canonical SMILES for ethyl 4,4,4-trifluoro-3-hydroxy-3-(1H-indol-3-yl)butanoate is CCOC(=O)CC(O)(c1c[nH]c2ccccc12)C(F)(F)F.
What is the InChIKey of ethyl 4,4,4-trifluoro-3-hydroxy-3-(1H-indol-3-yl)butanoate?
The InChIKey is MSMDWJHFVJEJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO3/c1-2-21-12(19)7-13(20,14(15,16)17)10-8-18-11-6-4-3-5-9(10)11/h3-6,8,18,20H,2,7H2,1H3.
What are the key properties of ethyl 4,4,4-trifluoro-3-hydroxy-3-(1H-indol-3-yl)butanoate?
ethyl 4,4,4-trifluoro-3-hydroxy-3-(1H-indol-3-yl)butanoate has a molecular weight of 301.26 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,4-trifluoro-3-hydroxy-3-(1H-indol-3-yl)butanoate is sourced from PubChem (CID 23237332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).