tert-butyl 2-[[2-[1-benzyl-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetyl]amino]acetate

C30H27F3N2O5 — CID 22065230

IUPACtert-butyl 2-[[2-[1-benzyl-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)C(=O)c1cn(Cc2ccccc2)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc12
InChIInChI=1S/C30H27F3N2O5/c1-29(2,3)40-26(36)16-34-28(38)27(37)24-18-35(17-19-7-5-4-6-8-19)25-14-11-21(15-23(24)25)20-9-12-22(13-10-20)39-30(31,32)33/h4-15,18H,16-17H2,1-3H3,(H,34,38)
InChIKeyMAGVDGGFDAJCBM-UHFFFAOYSA-N
MW552.55 g/mol
LogP5.90
Rot. Bonds8

About tert-butyl 2-[[2-[1-benzyl-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetyl]amino]acetate

tert-butyl 2-[[2-[1-benzyl-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetyl]amino]acetate (PubChem CID 22065230) has the molecular formula C30H27F3N2O5 and a molecular weight of 552.55 g/mol. Its IUPAC name is tert-butyl 2-[[2-[1-benzyl-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[2-[1-benzyl-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetyl]amino]acetate
PubChem CID22065230
Molecular FormulaC30H27F3N2O5
Molecular Weight552.55 g/mol
Exact Mass552.19
IUPAC Nametert-butyl 2-[[2-[1-benzyl-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)C(=O)c1cn(Cc2ccccc2)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc12
InChIInChI=1S/C30H27F3N2O5/c1-29(2,3)40-26(36)16-34-28(38)27(37)24-18-35(17-19-7-5-4-6-8-19)25-14-11-21(15-23(24)25)20-9-12-22(13-10-20)39-30(31,32)33/h4-15,18H,16-17H2,1-3H3,(H,34,38)
InChIKeyMAGVDGGFDAJCBM-UHFFFAOYSA-N
XLogP5.90
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.55
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 tert-butyl 2-[[2-[1-benzyl-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[2-[1-benzyl-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetyl]amino]acetate (CID 22065230) is tert-butyl 2-[[2-[1-benzyl-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[2-[1-benzyl-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[2-[1-benzyl-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetyl]amino]acetate is CC(C)(C)OC(=O)CNC(=O)C(=O)c1cn(Cc2ccccc2)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc12.
What is the InChIKey of tert-butyl 2-[[2-[1-benzyl-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetyl]amino]acetate?
The InChIKey is MAGVDGGFDAJCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N2O5/c1-29(2,3)40-26(36)16-34-28(38)27(37)24-18-35(17-19-7-5-4-6-8-19)25-14-11-21(15-23(24)25)20-9-12-22(13-10-20)39-30(31,32)33/h4-15,18H,16-17H2,1-3H3,(H,34,38).
What are the key properties of tert-butyl 2-[[2-[1-benzyl-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetyl]amino]acetate?
tert-butyl 2-[[2-[1-benzyl-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetyl]amino]acetate has a molecular weight of 552.55 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-[1-benzyl-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetyl]amino]acetate is sourced from PubChem (CID 22065230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).