3-(methylamino)-4-oxo-4-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]butanoic acid

C25H23F3N2O4S — CID 58020495

IUPAC3-(methylamino)-4-oxo-4-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]butanoic acid
SMILESCNC(CC(=O)O)C(=O)N1CCc2cc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)ccc21
InChIInChI=1S/C25H23F3N2O4S/c1-29-20(13-22(31)32)24(33)30-10-9-16-11-17(7-8-21(16)30)34-14-18-12-19(15-5-3-2-4-6-15)23(35-18)25(26,27)28/h2-8,11-12,20,29H,9-10,13-14H2,1H3,(H,31,32)
InChIKeyJLQXJORYZFBKNL-UHFFFAOYSA-N
MW504.53 g/mol
LogP4.96
Rot. Bonds8

About 3-(methylamino)-4-oxo-4-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]butanoic acid

3-(methylamino)-4-oxo-4-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]butanoic acid (PubChem CID 58020495) has the molecular formula C25H23F3N2O4S and a molecular weight of 504.53 g/mol. Its IUPAC name is 3-(methylamino)-4-oxo-4-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]butanoic acid.

Molecular Properties

Compound Name3-(methylamino)-4-oxo-4-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]butanoic acid
PubChem CID58020495
Molecular FormulaC25H23F3N2O4S
Molecular Weight504.53 g/mol
Exact Mass504.13
IUPAC Name3-(methylamino)-4-oxo-4-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]butanoic acid
SMILESCNC(CC(=O)O)C(=O)N1CCc2cc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)ccc21
InChIInChI=1S/C25H23F3N2O4S/c1-29-20(13-22(31)32)24(33)30-10-9-16-11-17(7-8-21(16)30)34-14-18-12-19(15-5-3-2-4-6-15)23(35-18)25(26,27)28/h2-8,11-12,20,29H,9-10,13-14H2,1H3,(H,31,32)
InChIKeyJLQXJORYZFBKNL-UHFFFAOYSA-N
XLogP4.96
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.53
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(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
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-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindole-1-carboxylate;hydrochloride
CID 68832422
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
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
(3R)-4-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid
CID 58020835
(2R)-2-(methylamino)-4-oxo-4-[5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoic acid
CID 140545443
(3R)-4-[5-[[4-cyclopropyl-2-(trifluoromethoxy)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid
CID 42623866

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-4-oxo-4-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]butanoic acid?
The IUPAC name of 3-(methylamino)-4-oxo-4-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]butanoic acid (CID 58020495) is 3-(methylamino)-4-oxo-4-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]butanoic acid.
What is the SMILES notation for 3-(methylamino)-4-oxo-4-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]butanoic acid?
The canonical SMILES for 3-(methylamino)-4-oxo-4-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]butanoic acid is CNC(CC(=O)O)C(=O)N1CCc2cc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)ccc21.
What is the InChIKey of 3-(methylamino)-4-oxo-4-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]butanoic acid?
The InChIKey is JLQXJORYZFBKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O4S/c1-29-20(13-22(31)32)24(33)30-10-9-16-11-17(7-8-21(16)30)34-14-18-12-19(15-5-3-2-4-6-15)23(35-18)25(26,27)28/h2-8,11-12,20,29H,9-10,13-14H2,1H3,(H,31,32).
What are the key properties of 3-(methylamino)-4-oxo-4-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]butanoic acid?
3-(methylamino)-4-oxo-4-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]butanoic acid has a molecular weight of 504.53 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-4-oxo-4-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]butanoic acid is sourced from PubChem (CID 58020495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).