7-oxo-7-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]heptanoic acid

C27H26F3NO4S — CID 23650094

IUPAC7-oxo-7-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]heptanoic acid
SMILESO=C(O)CCCCCC(=O)N1CCc2cc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)ccc21
InChIInChI=1S/C27H26F3NO4S/c28-27(29,30)26-22(18-7-3-1-4-8-18)16-21(36-26)17-35-20-11-12-23-19(15-20)13-14-31(23)24(32)9-5-2-6-10-25(33)34/h1,3-4,7-8,11-12,15-16H,2,5-6,9-10,13-14,17H2,(H,33,34)
InChIKeyVHTQYGQOGGKXBQ-UHFFFAOYSA-N
MW517.57 g/mol
LogP6.94
Rot. Bonds10

About 7-oxo-7-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]heptanoic acid

7-oxo-7-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]heptanoic acid (PubChem CID 23650094) has the molecular formula C27H26F3NO4S and a molecular weight of 517.57 g/mol. Its IUPAC name is 7-oxo-7-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-oxo-7-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]heptanoic acid
PubChem CID23650094
Molecular FormulaC27H26F3NO4S
Molecular Weight517.57 g/mol
Exact Mass517.15
IUPAC Name7-oxo-7-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]heptanoic acid
SMILESO=C(O)CCCCCC(=O)N1CCc2cc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)ccc21
InChIInChI=1S/C27H26F3NO4S/c28-27(29,30)26-22(18-7-3-1-4-8-18)16-21(36-26)17-35-20-11-12-23-19(15-20)13-14-31(23)24(32)9-5-2-6-10-25(33)34/h1,3-4,7-8,11-12,15-16H,2,5-6,9-10,13-14,17H2,(H,33,34)
InChIKeyVHTQYGQOGGKXBQ-UHFFFAOYSA-N
XLogP6.94
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.57
LogP ≤ 56.94
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 7-oxo-7-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]heptanoic acid?
The IUPAC name of 7-oxo-7-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]heptanoic acid (CID 23650094) is 7-oxo-7-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]heptanoic acid.
What is the SMILES notation for 7-oxo-7-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]heptanoic acid?
The canonical SMILES for 7-oxo-7-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]heptanoic acid is O=C(O)CCCCCC(=O)N1CCc2cc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)ccc21.
What is the InChIKey of 7-oxo-7-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]heptanoic acid?
The InChIKey is VHTQYGQOGGKXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3NO4S/c28-27(29,30)26-22(18-7-3-1-4-8-18)16-21(36-26)17-35-20-11-12-23-19(15-20)13-14-31(23)24(32)9-5-2-6-10-25(33)34/h1,3-4,7-8,11-12,15-16H,2,5-6,9-10,13-14,17H2,(H,33,34).
What are the key properties of 7-oxo-7-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]heptanoic acid?
7-oxo-7-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]heptanoic acid has a molecular weight of 517.57 g/mol, XLogP of 6.94, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxo-7-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]heptanoic acid is sourced from PubChem (CID 23650094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).