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

C15H16F3NO3 — CID 54584869

IUPACethyl 2-(2,5-dimethyl-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCOC(=O)C(O)(c1c(C)[nH]c2ccc(C)cc12)C(F)(F)F
InChIInChI=1S/C15H16F3NO3/c1-4-22-13(20)14(21,15(16,17)18)12-9(3)19-11-6-5-8(2)7-10(11)12/h5-7,19,21H,4H2,1-3H3
InChIKeyMIRLMUUPVWKESJ-UHFFFAOYSA-N
MW315.29 g/mol
LogP3.10
Rot. Bonds3

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

ethyl 2-(2,5-dimethyl-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate (PubChem CID 54584869) has the molecular formula C15H16F3NO3 and a molecular weight of 315.29 g/mol. Its IUPAC name is ethyl 2-(2,5-dimethyl-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 2-(2,5-dimethyl-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate
PubChem CID54584869
Molecular FormulaC15H16F3NO3
Molecular Weight315.29 g/mol
Exact Mass315.11
IUPAC Nameethyl 2-(2,5-dimethyl-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCOC(=O)C(O)(c1c(C)[nH]c2ccc(C)cc12)C(F)(F)F
InChIInChI=1S/C15H16F3NO3/c1-4-22-13(20)14(21,15(16,17)18)12-9(3)19-11-6-5-8(2)7-10(11)12/h5-7,19,21H,4H2,1-3H3
InChIKeyMIRLMUUPVWKESJ-UHFFFAOYSA-N
XLogP3.10
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,5-dimethyl-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate?
The IUPAC name of ethyl 2-(2,5-dimethyl-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate (CID 54584869) is ethyl 2-(2,5-dimethyl-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate.
What is the SMILES notation for ethyl 2-(2,5-dimethyl-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate?
The canonical SMILES for ethyl 2-(2,5-dimethyl-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate is CCOC(=O)C(O)(c1c(C)[nH]c2ccc(C)cc12)C(F)(F)F.
What is the InChIKey of ethyl 2-(2,5-dimethyl-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate?
The InChIKey is MIRLMUUPVWKESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO3/c1-4-22-13(20)14(21,15(16,17)18)12-9(3)19-11-6-5-8(2)7-10(11)12/h5-7,19,21H,4H2,1-3H3.
What are the key properties of ethyl 2-(2,5-dimethyl-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate?
ethyl 2-(2,5-dimethyl-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate has a molecular weight of 315.29 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,5-dimethyl-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate is sourced from PubChem (CID 54584869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).