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

C52H50F6N2O4S2 — CID 160565976

IUPACtert-butyl 5-[(E)-2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethenyl]-2,3-dihydroindole-1-carboxylate;tert-butyl 5-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(/C=C/c3cc(-c4ccccc4)c(C(F)(F)F)s3)ccc21.CC(C)(C)OC(=O)N1CCc2cc(CCc3cc(-c4ccccc4)c(C(F)(F)F)s3)ccc21
InChIInChI=1S/C26H26F3NO2S.C26H24F3NO2S/c2*1-25(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;4-12,15-16H,13-14H2,1-3H3/b;11-9+
InChIKeyQZXQXIGRQGMMFV-LBOMLTECSA-N
MW945.10 g/mol
LogP15.42
Rot. Bonds7

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

tert-butyl 5-[(E)-2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethenyl]-2,3-dihydroindole-1-carboxylate;tert-butyl 5-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]-2,3-dihydroindole-1-carboxylate (PubChem CID 160565976) has the molecular formula C52H50F6N2O4S2 and a molecular weight of 945.10 g/mol. Its IUPAC name is tert-butyl 5-[(E)-2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethenyl]-2,3-dihydroindole-1-carboxylate;tert-butyl 5-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(E)-2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethenyl]-2,3-dihydroindole-1-carboxylate;tert-butyl 5-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]-2,3-dihydroindole-1-carboxylate
PubChem CID160565976
Molecular FormulaC52H50F6N2O4S2
Molecular Weight945.10 g/mol
Exact Mass944.31
IUPAC Nametert-butyl 5-[(E)-2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethenyl]-2,3-dihydroindole-1-carboxylate;tert-butyl 5-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(/C=C/c3cc(-c4ccccc4)c(C(F)(F)F)s3)ccc21.CC(C)(C)OC(=O)N1CCc2cc(CCc3cc(-c4ccccc4)c(C(F)(F)F)s3)ccc21
InChIInChI=1S/C26H26F3NO2S.C26H24F3NO2S/c2*1-25(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;4-12,15-16H,13-14H2,1-3H3/b;11-9+
InChIKeyQZXQXIGRQGMMFV-LBOMLTECSA-N
XLogP15.42
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500945.10
LogP ≤ 515.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 5-[(E)-2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethenyl]-2,3-dihydroindole-1-carboxylate;tert-butyl 5-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]-2,3-dihydroindole-1-carboxylate with MolForge

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Related Compounds

tert-butyl 5-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]-2,3-dihydroindole-1-carboxylate
CID 58020518
tert-butyl 3-[formyl-[2-oxo-2-[5-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate
CID 89208890
tert-butyl 5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindole-1-carboxylate;hydrochloride
CID 68832422
2-amino-2-methyl-1-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]propan-1-one
CID 58020908
tert-butyl 7-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindole-1-carboxylate
CID 58020823
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]butanoic acid
CID 68830918
tert-butyl 5-[(3Z,5Z)-7,7,7-trifluoro-6-methyl-5-phenyl-3-sulfanylhepta-3,5-dienyl]-2,3-dihydroindole-1-carboxylate
CID 143575625
tert-butyl 6-fluoro-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindole-1-carboxylate;tert-butyl 3-[[2-[6-fluoro-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 157368006
ethyl 2-[methyl-[2-oxo-2-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]acetate
CID 58020492
tert-butyl 5-[2-oxo-2-(phenylmethoxyamino)ethyl]-2,3-dihydroindole-1-carboxylate
CID 89464407
tert-butyl 5-(aminomethyl)-2,3-dihydroindole-1-carboxylate;hydrochloride
CID 178200769
3-(methylamino)-4-oxo-4-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]butanoic acid
CID 58020495

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(E)-2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethenyl]-2,3-dihydroindole-1-carboxylate;tert-butyl 5-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 5-[(E)-2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethenyl]-2,3-dihydroindole-1-carboxylate;tert-butyl 5-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]-2,3-dihydroindole-1-carboxylate (CID 160565976) is tert-butyl 5-[(E)-2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethenyl]-2,3-dihydroindole-1-carboxylate;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-[(E)-2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethenyl]-2,3-dihydroindole-1-carboxylate;tert-butyl 5-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[(E)-2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethenyl]-2,3-dihydroindole-1-carboxylate;tert-butyl 5-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]-2,3-dihydroindole-1-carboxylate is CC(C)(C)OC(=O)N1CCc2cc(/C=C/c3cc(-c4ccccc4)c(C(F)(F)F)s3)ccc21.CC(C)(C)OC(=O)N1CCc2cc(CCc3cc(-c4ccccc4)c(C(F)(F)F)s3)ccc21.
What is the InChIKey of tert-butyl 5-[(E)-2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethenyl]-2,3-dihydroindole-1-carboxylate;tert-butyl 5-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]-2,3-dihydroindole-1-carboxylate?
The InChIKey is QZXQXIGRQGMMFV-LBOMLTECSA-N. The full InChI is InChI=1S/C26H26F3NO2S.C26H24F3NO2S/c2*1-25(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;4-12,15-16H,13-14H2,1-3H3/b;11-9+.
What are the key properties of tert-butyl 5-[(E)-2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethenyl]-2,3-dihydroindole-1-carboxylate;tert-butyl 5-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]-2,3-dihydroindole-1-carboxylate?
tert-butyl 5-[(E)-2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethenyl]-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 945.10 g/mol, XLogP of 15.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(E)-2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethenyl]-2,3-dihydroindole-1-carboxylate;tert-butyl 5-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 160565976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).