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

C24H20F3NO5S — CID 23652328

IUPAC(2S)-2-hydroxy-4-oxo-4-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]butanoic acid
SMILESO=C(O)[C@@H](O)CC(=O)N1CCc2cc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)ccc21
InChIInChI=1S/C24H20F3NO5S/c25-24(26,27)22-18(14-4-2-1-3-5-14)11-17(34-22)13-33-16-6-7-19-15(10-16)8-9-28(19)21(30)12-20(29)23(31)32/h1-7,10-11,20,29H,8-9,12-13H2,(H,31,32)/t20-/m0/s1
InChIKeyXBXJLPSPNTWZDB-FQEVSTJZSA-N
MW491.49 g/mol
LogP4.74
Rot. Bonds7

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

(2S)-2-hydroxy-4-oxo-4-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]butanoic acid (PubChem CID 23652328) has the molecular formula C24H20F3NO5S and a molecular weight of 491.49 g/mol. Its IUPAC name is (2S)-2-hydroxy-4-oxo-4-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-4-oxo-4-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]butanoic acid
PubChem CID23652328
Molecular FormulaC24H20F3NO5S
Molecular Weight491.49 g/mol
Exact Mass491.10
IUPAC Name(2S)-2-hydroxy-4-oxo-4-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]butanoic acid
SMILESO=C(O)[C@@H](O)CC(=O)N1CCc2cc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)ccc21
InChIInChI=1S/C24H20F3NO5S/c25-24(26,27)22-18(14-4-2-1-3-5-14)11-17(34-22)13-33-16-6-7-19-15(10-16)8-9-28(19)21(30)12-20(29)23(31)32/h1-7,10-11,20,29H,8-9,12-13H2,(H,31,32)/t20-/m0/s1
InChIKeyXBXJLPSPNTWZDB-FQEVSTJZSA-N
XLogP4.74
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.49
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-4-oxo-4-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]butanoic acid?
The IUPAC name of (2S)-2-hydroxy-4-oxo-4-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]butanoic acid (CID 23652328) is (2S)-2-hydroxy-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 (2S)-2-hydroxy-4-oxo-4-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]butanoic acid?
The canonical SMILES for (2S)-2-hydroxy-4-oxo-4-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]butanoic acid is O=C(O)[C@@H](O)CC(=O)N1CCc2cc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)ccc21.
What is the InChIKey of (2S)-2-hydroxy-4-oxo-4-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]butanoic acid?
The InChIKey is XBXJLPSPNTWZDB-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H20F3NO5S/c25-24(26,27)22-18(14-4-2-1-3-5-14)11-17(34-22)13-33-16-6-7-19-15(10-16)8-9-28(19)21(30)12-20(29)23(31)32/h1-7,10-11,20,29H,8-9,12-13H2,(H,31,32)/t20-/m0/s1.
What are the key properties of (2S)-2-hydroxy-4-oxo-4-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]butanoic acid?
(2S)-2-hydroxy-4-oxo-4-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]butanoic acid has a molecular weight of 491.49 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-4-oxo-4-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]butanoic acid is sourced from PubChem (CID 23652328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).