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

C25H25ClF3NO3S — CID 68832422

IUPACtert-butyl 5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindole-1-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCc2cc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)ccc21.Cl
InChIInChI=1S/C25H24F3NO3S.ClH/c1-24(2,3)32-23(30)29-12-11-17-13-18(9-10-21(17)29)31-15-19-14-20(16-7-5-4-6-8-16)22(33-19)25(26,27)28;/h4-10,13-14H,11-12,15H2,1-3H3;1H
InChIKeyMSDLXPDSXBRBLO-UHFFFAOYSA-N
MW511.99 g/mol
LogP7.73
Rot. Bonds4

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

tert-butyl 5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindole-1-carboxylate;hydrochloride (PubChem CID 68832422) has the molecular formula C25H25ClF3NO3S and a molecular weight of 511.99 g/mol. Its IUPAC name is tert-butyl 5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindole-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nametert-butyl 5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindole-1-carboxylate;hydrochloride
PubChem CID68832422
Molecular FormulaC25H25ClF3NO3S
Molecular Weight511.99 g/mol
Exact Mass511.12
IUPAC Nametert-butyl 5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindole-1-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCc2cc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)ccc21.Cl
InChIInChI=1S/C25H24F3NO3S.ClH/c1-24(2,3)32-23(30)29-12-11-17-13-18(9-10-21(17)29)31-15-19-14-20(16-7-5-4-6-8-16)22(33-19)25(26,27)28;/h4-10,13-14H,11-12,15H2,1-3H3;1H
InChIKeyMSDLXPDSXBRBLO-UHFFFAOYSA-N
XLogP7.73
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.99
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
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
ethyl 4-[[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindole-1-carbonyl]amino]butanoate
CID 58020947
methyl (3R)-1-[2-oxo-2-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]piperidine-3-carboxylate
CID 58020758
ethyl 2-fluoro-3-[[2-oxo-2-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate;2-fluoro-3-[[2-oxo-2-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoic acid
CID 161213475
tert-butyl 5-[[4-phenyl-3-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydroindole-1-carboxylate;5-[[4-phenyl-3-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydro-1H-indole;hydrochloride
CID 158449927

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindole-1-carboxylate;hydrochloride?
The IUPAC name of tert-butyl 5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindole-1-carboxylate;hydrochloride (CID 68832422) is tert-butyl 5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindole-1-carboxylate;hydrochloride.
What is the SMILES notation for tert-butyl 5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindole-1-carboxylate;hydrochloride?
The canonical SMILES for tert-butyl 5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindole-1-carboxylate;hydrochloride is CC(C)(C)OC(=O)N1CCc2cc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)ccc21.Cl.
What is the InChIKey of tert-butyl 5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindole-1-carboxylate;hydrochloride?
The InChIKey is MSDLXPDSXBRBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3NO3S.ClH/c1-24(2,3)32-23(30)29-12-11-17-13-18(9-10-21(17)29)31-15-19-14-20(16-7-5-4-6-8-16)22(33-19)25(26,27)28;/h4-10,13-14H,11-12,15H2,1-3H3;1H.
What are the key properties of tert-butyl 5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindole-1-carboxylate;hydrochloride?
tert-butyl 5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindole-1-carboxylate;hydrochloride has a molecular weight of 511.99 g/mol, XLogP of 7.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindole-1-carboxylate;hydrochloride is sourced from PubChem (CID 68832422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).