methyl 2-hydroxy-4-oxo-4-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]butanoate

C25H22F3NO5S — CID 68831575

IUPACmethyl 2-hydroxy-4-oxo-4-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]butanoate
SMILESCOC(=O)C(O)CC(=O)N1CCc2cc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)ccc21
InChIInChI=1S/C25H22F3NO5S/c1-33-24(32)21(30)13-22(31)29-10-9-16-11-17(7-8-20(16)29)34-14-18-12-19(15-5-3-2-4-6-15)23(35-18)25(26,27)28/h2-8,11-12,21,30H,9-10,13-14H2,1H3
InChIKeyCZZHPBJNBJAANI-UHFFFAOYSA-N
MW505.51 g/mol
LogP4.83
Rot. Bonds7

About methyl 2-hydroxy-4-oxo-4-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]butanoate

methyl 2-hydroxy-4-oxo-4-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]butanoate (PubChem CID 68831575) has the molecular formula C25H22F3NO5S and a molecular weight of 505.51 g/mol. Its IUPAC name is methyl 2-hydroxy-4-oxo-4-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-4-oxo-4-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]butanoate
PubChem CID68831575
Molecular FormulaC25H22F3NO5S
Molecular Weight505.51 g/mol
Exact Mass505.12
IUPAC Namemethyl 2-hydroxy-4-oxo-4-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]butanoate
SMILESCOC(=O)C(O)CC(=O)N1CCc2cc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)ccc21
InChIInChI=1S/C25H22F3NO5S/c1-33-24(32)21(30)13-22(31)29-10-9-16-11-17(7-8-20(16)29)34-14-18-12-19(15-5-3-2-4-6-15)23(35-18)25(26,27)28/h2-8,11-12,21,30H,9-10,13-14H2,1H3
InChIKeyCZZHPBJNBJAANI-UHFFFAOYSA-N
XLogP4.83
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.51
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
3-(methylamino)-4-oxo-4-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]butanoic acid
CID 58020495
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
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-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindole-1-carboxylate;hydrochloride
CID 68832422
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 4-[[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindole-1-carbonyl]amino]butanoate
CID 58020947
2-(cyclopropylamino)-1-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]ethanone;ethyl 3-[cyclopropyl-[2-oxo-2-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate
CID 159061343
ethyl 2-[[2-[5-[[5-(difluoromethyl)-4-phenylthiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]acetate
CID 162554382
(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
(2R)-2-(methylamino)-4-oxo-4-[5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoic acid
CID 140545443

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-4-oxo-4-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]butanoate?
The IUPAC name of methyl 2-hydroxy-4-oxo-4-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]butanoate (CID 68831575) is methyl 2-hydroxy-4-oxo-4-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]butanoate.
What is the SMILES notation for methyl 2-hydroxy-4-oxo-4-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]butanoate?
The canonical SMILES for methyl 2-hydroxy-4-oxo-4-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]butanoate is COC(=O)C(O)CC(=O)N1CCc2cc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)ccc21.
What is the InChIKey of methyl 2-hydroxy-4-oxo-4-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]butanoate?
The InChIKey is CZZHPBJNBJAANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3NO5S/c1-33-24(32)21(30)13-22(31)29-10-9-16-11-17(7-8-20(16)29)34-14-18-12-19(15-5-3-2-4-6-15)23(35-18)25(26,27)28/h2-8,11-12,21,30H,9-10,13-14H2,1H3.
What are the key properties of methyl 2-hydroxy-4-oxo-4-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]butanoate?
methyl 2-hydroxy-4-oxo-4-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]butanoate has a molecular weight of 505.51 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-4-oxo-4-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]butanoate is sourced from PubChem (CID 68831575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).