ethyl 2-[1-ethyl-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetate

C21H18F3NO3 — CID 150129006

IUPACethyl 2-[1-ethyl-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cn(CC)c2cc(-c3ccccc3C(F)(F)F)ccc12
InChIInChI=1S/C21H18F3NO3/c1-3-25-12-16(19(26)20(27)28-4-2)15-10-9-13(11-18(15)25)14-7-5-6-8-17(14)21(22,23)24/h5-12H,3-4H2,1-2H3
InChIKeyFAVMJFSQAPDYPM-UHFFFAOYSA-N
MW389.37 g/mol
LogP5.09
Rot. Bonds5

About ethyl 2-[1-ethyl-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetate

ethyl 2-[1-ethyl-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetate (PubChem CID 150129006) has the molecular formula C21H18F3NO3 and a molecular weight of 389.37 g/mol. Its IUPAC name is ethyl 2-[1-ethyl-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[1-ethyl-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetate
PubChem CID150129006
Molecular FormulaC21H18F3NO3
Molecular Weight389.37 g/mol
Exact Mass389.12
IUPAC Nameethyl 2-[1-ethyl-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cn(CC)c2cc(-c3ccccc3C(F)(F)F)ccc12
InChIInChI=1S/C21H18F3NO3/c1-3-25-12-16(19(26)20(27)28-4-2)15-10-9-13(11-18(15)25)14-7-5-6-8-17(14)21(22,23)24/h5-12H,3-4H2,1-2H3
InChIKeyFAVMJFSQAPDYPM-UHFFFAOYSA-N
XLogP5.09
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.37
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-ethyl-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[1-ethyl-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetate (CID 150129006) is ethyl 2-[1-ethyl-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[1-ethyl-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[1-ethyl-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetate is CCOC(=O)C(=O)c1cn(CC)c2cc(-c3ccccc3C(F)(F)F)ccc12.
What is the InChIKey of ethyl 2-[1-ethyl-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetate?
The InChIKey is FAVMJFSQAPDYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO3/c1-3-25-12-16(19(26)20(27)28-4-2)15-10-9-13(11-18(15)25)14-7-5-6-8-17(14)21(22,23)24/h5-12H,3-4H2,1-2H3.
What are the key properties of ethyl 2-[1-ethyl-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetate?
ethyl 2-[1-ethyl-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetate has a molecular weight of 389.37 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-ethyl-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetate is sourced from PubChem (CID 150129006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).