tert-butyl 5-chloro-1-[2-oxo-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethyl]indole-3-carboxylate

C22H27ClF3N3O4 — CID 90105535

IUPACtert-butyl 5-chloro-1-[2-oxo-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethyl]indole-3-carboxylate
SMILESCC(C)(C)OC(=O)c1cn(CC(=O)N2CCN(CCOC(F)(F)F)CC2)c2ccc(Cl)cc12
InChIInChI=1S/C22H27ClF3N3O4/c1-21(2,3)33-20(31)17-13-29(18-5-4-15(23)12-16(17)18)14-19(30)28-8-6-27(7-9-28)10-11-32-22(24,25)26/h4-5,12-13H,6-11,14H2,1-3H3
InChIKeyPZFYMEPCRIOPSO-UHFFFAOYSA-N
MW489.92 g/mol
LogP3.93
Rot. Bonds6

About tert-butyl 5-chloro-1-[2-oxo-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethyl]indole-3-carboxylate

tert-butyl 5-chloro-1-[2-oxo-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethyl]indole-3-carboxylate (PubChem CID 90105535) has the molecular formula C22H27ClF3N3O4 and a molecular weight of 489.92 g/mol. Its IUPAC name is tert-butyl 5-chloro-1-[2-oxo-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethyl]indole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-chloro-1-[2-oxo-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethyl]indole-3-carboxylate
PubChem CID90105535
Molecular FormulaC22H27ClF3N3O4
Molecular Weight489.92 g/mol
Exact Mass489.16
IUPAC Nametert-butyl 5-chloro-1-[2-oxo-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethyl]indole-3-carboxylate
SMILESCC(C)(C)OC(=O)c1cn(CC(=O)N2CCN(CCOC(F)(F)F)CC2)c2ccc(Cl)cc12
InChIInChI=1S/C22H27ClF3N3O4/c1-21(2,3)33-20(31)17-13-29(18-5-4-15(23)12-16(17)18)14-19(30)28-8-6-27(7-9-28)10-11-32-22(24,25)26/h4-5,12-13H,6-11,14H2,1-3H3
InChIKeyPZFYMEPCRIOPSO-UHFFFAOYSA-N
XLogP3.93
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.92
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-chloro-1-[2-oxo-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethyl]indole-3-carboxylate?
The IUPAC name of tert-butyl 5-chloro-1-[2-oxo-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethyl]indole-3-carboxylate (CID 90105535) is tert-butyl 5-chloro-1-[2-oxo-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethyl]indole-3-carboxylate.
What is the SMILES notation for tert-butyl 5-chloro-1-[2-oxo-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethyl]indole-3-carboxylate?
The canonical SMILES for tert-butyl 5-chloro-1-[2-oxo-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethyl]indole-3-carboxylate is CC(C)(C)OC(=O)c1cn(CC(=O)N2CCN(CCOC(F)(F)F)CC2)c2ccc(Cl)cc12.
What is the InChIKey of tert-butyl 5-chloro-1-[2-oxo-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethyl]indole-3-carboxylate?
The InChIKey is PZFYMEPCRIOPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClF3N3O4/c1-21(2,3)33-20(31)17-13-29(18-5-4-15(23)12-16(17)18)14-19(30)28-8-6-27(7-9-28)10-11-32-22(24,25)26/h4-5,12-13H,6-11,14H2,1-3H3.
What are the key properties of tert-butyl 5-chloro-1-[2-oxo-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethyl]indole-3-carboxylate?
tert-butyl 5-chloro-1-[2-oxo-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethyl]indole-3-carboxylate has a molecular weight of 489.92 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-chloro-1-[2-oxo-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethyl]indole-3-carboxylate is sourced from PubChem (CID 90105535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).