tert-butyl 2-[1H-indol-7-yl-(2,4,6-trifluorobenzoyl)amino]acetate

C21H19F3N2O3 — CID 59029364

IUPACtert-butyl 2-[1H-indol-7-yl-(2,4,6-trifluorobenzoyl)amino]acetate
SMILESCC(C)(C)OC(=O)CN(C(=O)c1c(F)cc(F)cc1F)c1cccc2cc[nH]c12
InChIInChI=1S/C21H19F3N2O3/c1-21(2,3)29-17(27)11-26(16-6-4-5-12-7-8-25-19(12)16)20(28)18-14(23)9-13(22)10-15(18)24/h4-10,25H,11H2,1-3H3
InChIKeyPXMMYKHEBXSMGU-UHFFFAOYSA-N
MW404.39 g/mol
LogP4.57
Rot. Bonds4

About tert-butyl 2-[1H-indol-7-yl-(2,4,6-trifluorobenzoyl)amino]acetate

tert-butyl 2-[1H-indol-7-yl-(2,4,6-trifluorobenzoyl)amino]acetate (PubChem CID 59029364) has the molecular formula C21H19F3N2O3 and a molecular weight of 404.39 g/mol. Its IUPAC name is tert-butyl 2-[1H-indol-7-yl-(2,4,6-trifluorobenzoyl)amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1H-indol-7-yl-(2,4,6-trifluorobenzoyl)amino]acetate
PubChem CID59029364
Molecular FormulaC21H19F3N2O3
Molecular Weight404.39 g/mol
Exact Mass404.13
IUPAC Nametert-butyl 2-[1H-indol-7-yl-(2,4,6-trifluorobenzoyl)amino]acetate
SMILESCC(C)(C)OC(=O)CN(C(=O)c1c(F)cc(F)cc1F)c1cccc2cc[nH]c12
InChIInChI=1S/C21H19F3N2O3/c1-21(2,3)29-17(27)11-26(16-6-4-5-12-7-8-25-19(12)16)20(28)18-14(23)9-13(22)10-15(18)24/h4-10,25H,11H2,1-3H3
InChIKeyPXMMYKHEBXSMGU-UHFFFAOYSA-N
XLogP4.57
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1H-indol-7-yl-(2,4,6-trifluorobenzoyl)amino]acetate?
The IUPAC name of tert-butyl 2-[1H-indol-7-yl-(2,4,6-trifluorobenzoyl)amino]acetate (CID 59029364) is tert-butyl 2-[1H-indol-7-yl-(2,4,6-trifluorobenzoyl)amino]acetate.
What is the SMILES notation for tert-butyl 2-[1H-indol-7-yl-(2,4,6-trifluorobenzoyl)amino]acetate?
The canonical SMILES for tert-butyl 2-[1H-indol-7-yl-(2,4,6-trifluorobenzoyl)amino]acetate is CC(C)(C)OC(=O)CN(C(=O)c1c(F)cc(F)cc1F)c1cccc2cc[nH]c12.
What is the InChIKey of tert-butyl 2-[1H-indol-7-yl-(2,4,6-trifluorobenzoyl)amino]acetate?
The InChIKey is PXMMYKHEBXSMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O3/c1-21(2,3)29-17(27)11-26(16-6-4-5-12-7-8-25-19(12)16)20(28)18-14(23)9-13(22)10-15(18)24/h4-10,25H,11H2,1-3H3.
What are the key properties of tert-butyl 2-[1H-indol-7-yl-(2,4,6-trifluorobenzoyl)amino]acetate?
tert-butyl 2-[1H-indol-7-yl-(2,4,6-trifluorobenzoyl)amino]acetate has a molecular weight of 404.39 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1H-indol-7-yl-(2,4,6-trifluorobenzoyl)amino]acetate is sourced from PubChem (CID 59029364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).