ethyl 4,4,4-trifluoro-3-hydroxy-3-(5-methoxy-1H-indol-3-yl)butanoate

C15H16F3NO4 — CID 23237337

IUPACethyl 4,4,4-trifluoro-3-hydroxy-3-(5-methoxy-1H-indol-3-yl)butanoate
SMILESCCOC(=O)CC(O)(c1c[nH]c2ccc(OC)cc12)C(F)(F)F
InChIInChI=1S/C15H16F3NO4/c1-3-23-13(20)7-14(21,15(16,17)18)11-8-19-12-5-4-9(22-2)6-10(11)12/h4-6,8,19,21H,3,7H2,1-2H3
InChIKeyBLZPHEFTQJIUKR-UHFFFAOYSA-N
MW331.29 g/mol
LogP2.88
Rot. Bonds5

About ethyl 4,4,4-trifluoro-3-hydroxy-3-(5-methoxy-1H-indol-3-yl)butanoate

ethyl 4,4,4-trifluoro-3-hydroxy-3-(5-methoxy-1H-indol-3-yl)butanoate (PubChem CID 23237337) has the molecular formula C15H16F3NO4 and a molecular weight of 331.29 g/mol. Its IUPAC name is ethyl 4,4,4-trifluoro-3-hydroxy-3-(5-methoxy-1H-indol-3-yl)butanoate.

Molecular Properties

Compound Nameethyl 4,4,4-trifluoro-3-hydroxy-3-(5-methoxy-1H-indol-3-yl)butanoate
PubChem CID23237337
Molecular FormulaC15H16F3NO4
Molecular Weight331.29 g/mol
Exact Mass331.10
IUPAC Nameethyl 4,4,4-trifluoro-3-hydroxy-3-(5-methoxy-1H-indol-3-yl)butanoate
SMILESCCOC(=O)CC(O)(c1c[nH]c2ccc(OC)cc12)C(F)(F)F
InChIInChI=1S/C15H16F3NO4/c1-3-23-13(20)7-14(21,15(16,17)18)11-8-19-12-5-4-9(22-2)6-10(11)12/h4-6,8,19,21H,3,7H2,1-2H3
InChIKeyBLZPHEFTQJIUKR-UHFFFAOYSA-N
XLogP2.88
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 4,4,4-trifluoro-3-hydroxy-3-(5-methoxy-1H-indol-3-yl)butanoate with MolForge

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Related Compounds

ethyl 3-(5-chloro-1H-indol-3-yl)-4,4,4-trifluoro-3-hydroxybutanoate
CID 23237339
ethyl (3R)-3-amino-3-(5-methoxy-1H-indol-3-yl)propanoate;hydrochloride
CID 171199762
ethyl (3S)-3-amino-3-(5-methoxy-1H-indol-3-yl)propanoate;hydrochloride
CID 171219289
2,2-difluoro-2-(5-methoxy-1H-indol-3-yl)ethanamine;hydrochloride
CID 73424996
ethyl 2-(5-amino-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 134821319
ethyl 3-(5-methoxy-1H-indol-3-yl)pentanoate
CID 54293659
5-methoxy-3-(2-methylbutan-2-yl)-1H-indole
CID 106985577
N-[2-(5-methoxy-1H-indol-3-yl)-2-methylpropyl]-2-(4-methoxyphenyl)acetamide
CID 113084367
[2,2-difluoro-2-(5-methoxy-1H-indol-3-yl)ethyl]azanium chloride
CID 11076269
(2R)-3,3,3-trifluoro-2-(5-methoxy-1H-indol-3-yl)propanoic acid
CID 98042413
ethyl 3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-3-oxopropanoate
CID 18794243
3-(1-ethoxyethenyl)-6-methoxy-1H-quinolin-4-one
CID 89426524

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,4-trifluoro-3-hydroxy-3-(5-methoxy-1H-indol-3-yl)butanoate?
The IUPAC name of ethyl 4,4,4-trifluoro-3-hydroxy-3-(5-methoxy-1H-indol-3-yl)butanoate (CID 23237337) is ethyl 4,4,4-trifluoro-3-hydroxy-3-(5-methoxy-1H-indol-3-yl)butanoate.
What is the SMILES notation for ethyl 4,4,4-trifluoro-3-hydroxy-3-(5-methoxy-1H-indol-3-yl)butanoate?
The canonical SMILES for ethyl 4,4,4-trifluoro-3-hydroxy-3-(5-methoxy-1H-indol-3-yl)butanoate is CCOC(=O)CC(O)(c1c[nH]c2ccc(OC)cc12)C(F)(F)F.
What is the InChIKey of ethyl 4,4,4-trifluoro-3-hydroxy-3-(5-methoxy-1H-indol-3-yl)butanoate?
The InChIKey is BLZPHEFTQJIUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO4/c1-3-23-13(20)7-14(21,15(16,17)18)11-8-19-12-5-4-9(22-2)6-10(11)12/h4-6,8,19,21H,3,7H2,1-2H3.
What are the key properties of ethyl 4,4,4-trifluoro-3-hydroxy-3-(5-methoxy-1H-indol-3-yl)butanoate?
ethyl 4,4,4-trifluoro-3-hydroxy-3-(5-methoxy-1H-indol-3-yl)butanoate has a molecular weight of 331.29 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,4-trifluoro-3-hydroxy-3-(5-methoxy-1H-indol-3-yl)butanoate is sourced from PubChem (CID 23237337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).