tert-butyl 5-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]-2,3-dihydroindole-1-carboxylate

C26H26F3NO2S — CID 58020518

IUPACtert-butyl 5-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(CCc3cc(-c4ccccc4)c(C(F)(F)F)s3)ccc21
InChIInChI=1S/C26H26F3NO2S/c1-25(2,3)32-24(31)30-14-13-19-15-17(10-12-22(19)30)9-11-20-16-21(18-7-5-4-6-8-18)23(33-20)26(27,28)29/h4-8,10,12,15-16H,9,11,13-14H2,1-3H3
InChIKeyDBTNNPZKOSZVGQ-UHFFFAOYSA-N
MW473.56 g/mol
LogP7.52
Rot. Bonds4

About tert-butyl 5-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]-2,3-dihydroindole-1-carboxylate

tert-butyl 5-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]-2,3-dihydroindole-1-carboxylate (PubChem CID 58020518) has the molecular formula C26H26F3NO2S and a molecular weight of 473.56 g/mol. Its IUPAC name is tert-butyl 5-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]-2,3-dihydroindole-1-carboxylate
PubChem CID58020518
Molecular FormulaC26H26F3NO2S
Molecular Weight473.56 g/mol
Exact Mass473.16
IUPAC Nametert-butyl 5-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(CCc3cc(-c4ccccc4)c(C(F)(F)F)s3)ccc21
InChIInChI=1S/C26H26F3NO2S/c1-25(2,3)32-24(31)30-14-13-19-15-17(10-12-22(19)30)9-11-20-16-21(18-7-5-4-6-8-18)23(33-20)26(27,28)29/h4-8,10,12,15-16H,9,11,13-14H2,1-3H3
InChIKeyDBTNNPZKOSZVGQ-UHFFFAOYSA-N
XLogP7.52
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.56
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 5-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]-2,3-dihydroindole-1-carboxylate (CID 58020518) is tert-butyl 5-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]-2,3-dihydroindole-1-carboxylate is CC(C)(C)OC(=O)N1CCc2cc(CCc3cc(-c4ccccc4)c(C(F)(F)F)s3)ccc21.
What is the InChIKey of tert-butyl 5-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]-2,3-dihydroindole-1-carboxylate?
The InChIKey is DBTNNPZKOSZVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3NO2S/c1-25(2,3)32-24(31)30-14-13-19-15-17(10-12-22(19)30)9-11-20-16-21(18-7-5-4-6-8-18)23(33-20)26(27,28)29/h4-8,10,12,15-16H,9,11,13-14H2,1-3H3.
What are the key properties of tert-butyl 5-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]-2,3-dihydroindole-1-carboxylate?
tert-butyl 5-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]-2,3-dihydroindole-1-carboxylate has a molecular weight of 473.56 g/mol, XLogP of 7.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 58020518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).