6-oxo-6-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]hexanoic acid

C26H24F3NO4S — CID 23650093

IUPAC6-oxo-6-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]hexanoic acid
SMILESO=C(O)CCCCC(=O)N1CCc2cc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)ccc21
InChIInChI=1S/C26H24F3NO4S/c27-26(28,29)25-21(17-6-2-1-3-7-17)15-20(35-25)16-34-19-10-11-22-18(14-19)12-13-30(22)23(31)8-4-5-9-24(32)33/h1-3,6-7,10-11,14-15H,4-5,8-9,12-13,16H2,(H,32,33)
InChIKeyYOIPTXGUQDMBRM-UHFFFAOYSA-N
MW503.54 g/mol
LogP6.55
Rot. Bonds9

About 6-oxo-6-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]hexanoic acid

6-oxo-6-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]hexanoic acid (PubChem CID 23650093) has the molecular formula C26H24F3NO4S and a molecular weight of 503.54 g/mol. Its IUPAC name is 6-oxo-6-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-oxo-6-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]hexanoic acid
PubChem CID23650093
Molecular FormulaC26H24F3NO4S
Molecular Weight503.54 g/mol
Exact Mass503.14
IUPAC Name6-oxo-6-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]hexanoic acid
SMILESO=C(O)CCCCC(=O)N1CCc2cc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)ccc21
InChIInChI=1S/C26H24F3NO4S/c27-26(28,29)25-21(17-6-2-1-3-7-17)15-20(35-25)16-34-19-10-11-22-18(14-19)12-13-30(22)23(31)8-4-5-9-24(32)33/h1-3,6-7,10-11,14-15H,4-5,8-9,12-13,16H2,(H,32,33)
InChIKeyYOIPTXGUQDMBRM-UHFFFAOYSA-N
XLogP6.55
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.54
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-6-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]hexanoic acid?
The IUPAC name of 6-oxo-6-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]hexanoic acid (CID 23650093) is 6-oxo-6-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]hexanoic acid.
What is the SMILES notation for 6-oxo-6-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]hexanoic acid?
The canonical SMILES for 6-oxo-6-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]hexanoic acid is O=C(O)CCCCC(=O)N1CCc2cc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)ccc21.
What is the InChIKey of 6-oxo-6-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]hexanoic acid?
The InChIKey is YOIPTXGUQDMBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3NO4S/c27-26(28,29)25-21(17-6-2-1-3-7-17)15-20(35-25)16-34-19-10-11-22-18(14-19)12-13-30(22)23(31)8-4-5-9-24(32)33/h1-3,6-7,10-11,14-15H,4-5,8-9,12-13,16H2,(H,32,33).
What are the key properties of 6-oxo-6-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]hexanoic acid?
6-oxo-6-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]hexanoic acid has a molecular weight of 503.54 g/mol, XLogP of 6.55, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-6-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]hexanoic acid is sourced from PubChem (CID 23650093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).