3-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonyl-5-fluoroindol-3-yl]propanoic acid

C22H14ClF4NO4S2 — CID 58838002

IUPAC3-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonyl-5-fluoroindol-3-yl]propanoic acid
SMILESO=C(O)CCc1cn(S(=O)(=O)c2ccc(-c3ccc(C(F)(F)F)cc3Cl)s2)c2ccc(F)cc12
InChIInChI=1S/C22H14ClF4NO4S2/c23-17-9-13(22(25,26)27)2-4-15(17)19-6-8-21(33-19)34(31,32)28-11-12(1-7-20(29)30)16-10-14(24)3-5-18(16)28/h2-6,8-11H,1,7H2,(H,29,30)
InChIKeyRUFJEQVXCWBPCX-UHFFFAOYSA-N
MW531.94 g/mol
LogP6.44
Rot. Bonds6

About 3-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonyl-5-fluoroindol-3-yl]propanoic acid

3-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonyl-5-fluoroindol-3-yl]propanoic acid (PubChem CID 58838002) has the molecular formula C22H14ClF4NO4S2 and a molecular weight of 531.94 g/mol. Its IUPAC name is 3-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonyl-5-fluoroindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonyl-5-fluoroindol-3-yl]propanoic acid
PubChem CID58838002
Molecular FormulaC22H14ClF4NO4S2
Molecular Weight531.94 g/mol
Exact Mass531.00
IUPAC Name3-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonyl-5-fluoroindol-3-yl]propanoic acid
SMILESO=C(O)CCc1cn(S(=O)(=O)c2ccc(-c3ccc(C(F)(F)F)cc3Cl)s2)c2ccc(F)cc12
InChIInChI=1S/C22H14ClF4NO4S2/c23-17-9-13(22(25,26)27)2-4-15(17)19-6-8-21(33-19)34(31,32)28-11-12(1-7-20(29)30)16-10-14(24)3-5-18(16)28/h2-6,8-11H,1,7H2,(H,29,30)
InChIKeyRUFJEQVXCWBPCX-UHFFFAOYSA-N
XLogP6.44
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.94
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-[5-(3,4-dichlorophenyl)thiophen-2-yl]sulfonyl-5-fluoroindol-3-yl]propanoic acid
CID 58838026
3-[5-fluoro-1-[[5-[2-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]sulfonyl]indol-3-yl]propanoic acid
CID 58056523
3-[1-(benzenesulfonyl)-5-fluoroindol-3-yl]propanoic acid
CID 18449979
3-[5-chloro-1-[3-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]sulfonylindol-3-yl]propanoic acid
CID 58056480
3-[5-chloro-1-[5-(5-methylfuran-2-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid
CID 58837987
3-[5-chloro-1-[5-(1H-pyrazol-4-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid
CID 58838214
3-[5-chloro-1-[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid
CID 58838249
3-[5-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-[1,3]dioxolo[4,5-f]indol-7-yl]propanoic acid
CID 58837911
3-[1-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid
CID 58837725
3-[1-(5-chlorothiophen-2-yl)sulfonyl-5-ethoxyindol-3-yl]propanoic acid
CID 58837662
3-[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]sulfonyl-5-propan-2-yloxyindol-3-yl]propanoic acid
CID 58837909
3-[1-[5-(3,4-difluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid
CID 71213105

Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonyl-5-fluoroindol-3-yl]propanoic acid?
The IUPAC name of 3-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonyl-5-fluoroindol-3-yl]propanoic acid (CID 58838002) is 3-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonyl-5-fluoroindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonyl-5-fluoroindol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonyl-5-fluoroindol-3-yl]propanoic acid is O=C(O)CCc1cn(S(=O)(=O)c2ccc(-c3ccc(C(F)(F)F)cc3Cl)s2)c2ccc(F)cc12.
What is the InChIKey of 3-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonyl-5-fluoroindol-3-yl]propanoic acid?
The InChIKey is RUFJEQVXCWBPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF4NO4S2/c23-17-9-13(22(25,26)27)2-4-15(17)19-6-8-21(33-19)34(31,32)28-11-12(1-7-20(29)30)16-10-14(24)3-5-18(16)28/h2-6,8-11H,1,7H2,(H,29,30).
What are the key properties of 3-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonyl-5-fluoroindol-3-yl]propanoic acid?
3-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonyl-5-fluoroindol-3-yl]propanoic acid has a molecular weight of 531.94 g/mol, XLogP of 6.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonyl-5-fluoroindol-3-yl]propanoic acid is sourced from PubChem (CID 58838002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).