ethyl 2-[1-benzyl-6-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetate

C26H20F3NO4 — CID 22032923

IUPACethyl 2-[1-benzyl-6-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cn(Cc2ccccc2)c2cc(-c3ccc(OC(F)(F)F)cc3)ccc12
InChIInChI=1S/C26H20F3NO4/c1-2-33-25(32)24(31)22-16-30(15-17-6-4-3-5-7-17)23-14-19(10-13-21(22)23)18-8-11-20(12-9-18)34-26(27,28)29/h3-14,16H,2,15H2,1H3
InChIKeyWRXHSBGFEYTKSM-UHFFFAOYSA-N
MW467.44 g/mol
LogP6.00
Rot. Bonds7

About ethyl 2-[1-benzyl-6-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetate

ethyl 2-[1-benzyl-6-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetate (PubChem CID 22032923) has the molecular formula C26H20F3NO4 and a molecular weight of 467.44 g/mol. Its IUPAC name is ethyl 2-[1-benzyl-6-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[1-benzyl-6-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetate
PubChem CID22032923
Molecular FormulaC26H20F3NO4
Molecular Weight467.44 g/mol
Exact Mass467.13
IUPAC Nameethyl 2-[1-benzyl-6-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cn(Cc2ccccc2)c2cc(-c3ccc(OC(F)(F)F)cc3)ccc12
InChIInChI=1S/C26H20F3NO4/c1-2-33-25(32)24(31)22-16-30(15-17-6-4-3-5-7-17)23-14-19(10-13-21(22)23)18-8-11-20(12-9-18)34-26(27,28)29/h3-14,16H,2,15H2,1H3
InChIKeyWRXHSBGFEYTKSM-UHFFFAOYSA-N
XLogP6.00
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.44
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-benzyl-6-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[1-benzyl-6-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetate (CID 22032923) is ethyl 2-[1-benzyl-6-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[1-benzyl-6-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[1-benzyl-6-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetate is CCOC(=O)C(=O)c1cn(Cc2ccccc2)c2cc(-c3ccc(OC(F)(F)F)cc3)ccc12.
What is the InChIKey of ethyl 2-[1-benzyl-6-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetate?
The InChIKey is WRXHSBGFEYTKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3NO4/c1-2-33-25(32)24(31)22-16-30(15-17-6-4-3-5-7-17)23-14-19(10-13-21(22)23)18-8-11-20(12-9-18)34-26(27,28)29/h3-14,16H,2,15H2,1H3.
What are the key properties of ethyl 2-[1-benzyl-6-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetate?
ethyl 2-[1-benzyl-6-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetate has a molecular weight of 467.44 g/mol, XLogP of 6.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-benzyl-6-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetate is sourced from PubChem (CID 22032923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).