ethyl 2-(5-bromo-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate

C13H11BrF3NO3 — CID 23237329

IUPACethyl 2-(5-bromo-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCOC(=O)C(O)(c1c[nH]c2ccc(Br)cc12)C(F)(F)F
InChIInChI=1S/C13H11BrF3NO3/c1-2-21-11(19)12(20,13(15,16)17)9-6-18-10-4-3-7(14)5-8(9)10/h3-6,18,20H,2H2,1H3
InChIKeyKMMHPOPIWLOFET-UHFFFAOYSA-N
MW366.13 g/mol
LogP3.24
Rot. Bonds3

About ethyl 2-(5-bromo-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate

ethyl 2-(5-bromo-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate (PubChem CID 23237329) has the molecular formula C13H11BrF3NO3 and a molecular weight of 366.13 g/mol. Its IUPAC name is ethyl 2-(5-bromo-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 2-(5-bromo-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate
PubChem CID23237329
Molecular FormulaC13H11BrF3NO3
Molecular Weight366.13 g/mol
Exact Mass364.99
IUPAC Nameethyl 2-(5-bromo-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCOC(=O)C(O)(c1c[nH]c2ccc(Br)cc12)C(F)(F)F
InChIInChI=1S/C13H11BrF3NO3/c1-2-21-11(19)12(20,13(15,16)17)9-6-18-10-4-3-7(14)5-8(9)10/h3-6,18,20H,2H2,1H3
InChIKeyKMMHPOPIWLOFET-UHFFFAOYSA-N
XLogP3.24
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.13
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-Bromo-3-indoleacetic acid
CID 96734
Ethyl 3,3,3-trifluoro-2-hydroxy-2-(1H-indol-3-yl)propanoate
CID 3726295
Ethyl 3,3,3-trifluoro-2-hydroxy-2-(1-methylindol-3-yl)propanoate
CID 3243569
5-bromo-1H-indole-3-carboxylic acid
CID 7018243
ethyl 3,3,3-trifluoro-2-hydroxy-2-(5-nitro-1H-indol-3-yl)propanoate
CID 72195560
Methyl 3,3,3-trifluoro-2-hydroxy-2-(1H-indol-3-yl)propanoate
CID 611765
ethyl 2-(5-chloro-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxy-propanoate
CID 23237330
2-(6-bromo-1H-indol-3-yl)acetic acid
CID 22485713
ethyl 4,4,4-trifluoro-3-hydroxy-3-(1H-indol-3-yl)butanoate
CID 23237332
methyl 3,3,3-trifluoro-2-hydroxy-2-(1-methyl-1H-indol-3-yl)propanoate
CID 3244168
Methyl alpha-hydroxy-2-methyl-alpha-(trifluoromethyl)-1H-indole-3-acetate
CID 4126068
ethyl (2R)-2-(5-chloro-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 12167007

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-bromo-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate?
The IUPAC name of ethyl 2-(5-bromo-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate (CID 23237329) is ethyl 2-(5-bromo-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate.
What is the SMILES notation for ethyl 2-(5-bromo-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate?
The canonical SMILES for ethyl 2-(5-bromo-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate is CCOC(=O)C(O)(c1c[nH]c2ccc(Br)cc12)C(F)(F)F.
What is the InChIKey of ethyl 2-(5-bromo-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate?
The InChIKey is KMMHPOPIWLOFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF3NO3/c1-2-21-11(19)12(20,13(15,16)17)9-6-18-10-4-3-7(14)5-8(9)10/h3-6,18,20H,2H2,1H3.
What are the key properties of ethyl 2-(5-bromo-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate?
ethyl 2-(5-bromo-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate has a molecular weight of 366.13 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-bromo-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate is sourced from PubChem (CID 23237329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).