tert-butyl 7-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindole-1-carboxylate

C26H26F3NO3S — CID 58020823

IUPACtert-butyl 7-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindole-1-carboxylate
SMILESCc1cc(OCc2cc(-c3ccccc3)c(C(F)(F)F)s2)cc2c1N(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C26H26F3NO3S/c1-16-12-19(13-18-10-11-30(22(16)18)24(31)33-25(2,3)4)32-15-20-14-21(17-8-6-5-7-9-17)23(34-20)26(27,28)29/h5-9,12-14H,10-11,15H2,1-4H3
InChIKeyMTAUPVJIVIXLHG-UHFFFAOYSA-N
MW489.56 g/mol
LogP7.62
Rot. Bonds4

About tert-butyl 7-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindole-1-carboxylate

tert-butyl 7-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindole-1-carboxylate (PubChem CID 58020823) has the molecular formula C26H26F3NO3S and a molecular weight of 489.56 g/mol. Its IUPAC name is tert-butyl 7-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindole-1-carboxylate
PubChem CID58020823
Molecular FormulaC26H26F3NO3S
Molecular Weight489.56 g/mol
Exact Mass489.16
IUPAC Nametert-butyl 7-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindole-1-carboxylate
SMILESCc1cc(OCc2cc(-c3ccccc3)c(C(F)(F)F)s2)cc2c1N(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C26H26F3NO3S/c1-16-12-19(13-18-10-11-30(22(16)18)24(31)33-25(2,3)4)32-15-20-14-21(17-8-6-5-7-9-17)23(34-20)26(27,28)29/h5-9,12-14H,10-11,15H2,1-4H3
InChIKeyMTAUPVJIVIXLHG-UHFFFAOYSA-N
XLogP7.62
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.56
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 7-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindole-1-carboxylate;hydrochloride
CID 68832422
methyl (3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[7-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-4-oxobutanoate
CID 58020533
(3R)-3-(methylamino)-4-[7-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
CID 58020925
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 5-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethyl]-2,3-dihydroindole-1-carboxylate
CID 58020518
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
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
3-(methylamino)-4-oxo-4-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]butanoic acid
CID 58020495
methyl 2-hydroxy-4-oxo-4-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]butanoate
CID 68831575
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
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 4-[[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindole-1-carbonyl]amino]butanoate
CID 58020947

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 7-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindole-1-carboxylate (CID 58020823) is tert-butyl 7-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 7-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 7-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindole-1-carboxylate is Cc1cc(OCc2cc(-c3ccccc3)c(C(F)(F)F)s2)cc2c1N(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 7-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindole-1-carboxylate?
The InChIKey is MTAUPVJIVIXLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3NO3S/c1-16-12-19(13-18-10-11-30(22(16)18)24(31)33-25(2,3)4)32-15-20-14-21(17-8-6-5-7-9-17)23(34-20)26(27,28)29/h5-9,12-14H,10-11,15H2,1-4H3.
What are the key properties of tert-butyl 7-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindole-1-carboxylate?
tert-butyl 7-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindole-1-carboxylate has a molecular weight of 489.56 g/mol, XLogP of 7.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 58020823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).