tert-butyl 5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindole-1-carboxylate

C24H24F3N3O3 — CID 58020775

IUPACtert-butyl 5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(OCc3cc(C(F)(F)F)n(-c4ccccc4)n3)ccc21
InChIInChI=1S/C24H24F3N3O3/c1-23(2,3)33-22(31)29-12-11-16-13-19(9-10-20(16)29)32-15-17-14-21(24(25,26)27)30(28-17)18-7-5-4-6-8-18/h4-10,13-14H,11-12,15H2,1-3H3
InChIKeyDEDRSCPOQUTSMI-UHFFFAOYSA-N
MW459.47 g/mol
LogP5.77
Rot. Bonds4

About tert-butyl 5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindole-1-carboxylate

tert-butyl 5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindole-1-carboxylate (PubChem CID 58020775) has the molecular formula C24H24F3N3O3 and a molecular weight of 459.47 g/mol. Its IUPAC name is tert-butyl 5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindole-1-carboxylate
PubChem CID58020775
Molecular FormulaC24H24F3N3O3
Molecular Weight459.47 g/mol
Exact Mass459.18
IUPAC Nametert-butyl 5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(OCc3cc(C(F)(F)F)n(-c4ccccc4)n3)ccc21
InChIInChI=1S/C24H24F3N3O3/c1-23(2,3)33-22(31)29-12-11-16-13-19(9-10-20(16)29)32-15-17-14-21(24(25,26)27)30(28-17)18-7-5-4-6-8-18/h4-10,13-14H,11-12,15H2,1-3H3
InChIKeyDEDRSCPOQUTSMI-UHFFFAOYSA-N
XLogP5.77
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.47
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindole-1-carboxylate (CID 58020775) is tert-butyl 5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindole-1-carboxylate is CC(C)(C)OC(=O)N1CCc2cc(OCc3cc(C(F)(F)F)n(-c4ccccc4)n3)ccc21.
What is the InChIKey of tert-butyl 5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindole-1-carboxylate?
The InChIKey is DEDRSCPOQUTSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O3/c1-23(2,3)33-22(31)29-12-11-16-13-19(9-10-20(16)29)32-15-17-14-21(24(25,26)27)30(28-17)18-7-5-4-6-8-18/h4-10,13-14H,11-12,15H2,1-3H3.
What are the key properties of tert-butyl 5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindole-1-carboxylate?
tert-butyl 5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindole-1-carboxylate has a molecular weight of 459.47 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 58020775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).