3-[1-[5-(3,4-dichlorophenyl)thiophen-2-yl]sulfonyl-5-fluoroindol-3-yl]propanoic acid

C21H14Cl2FNO4S2 — CID 58838026

IUPAC3-[1-[5-(3,4-dichlorophenyl)thiophen-2-yl]sulfonyl-5-fluoroindol-3-yl]propanoic acid
SMILESO=C(O)CCc1cn(S(=O)(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)s2)c2ccc(F)cc12
InChIInChI=1S/C21H14Cl2FNO4S2/c22-16-4-1-12(9-17(16)23)19-6-8-21(30-19)31(28,29)25-11-13(2-7-20(26)27)15-10-14(24)3-5-18(15)25/h1,3-6,8-11H,2,7H2,(H,26,27)
InChIKeyKVVHJCODKHJAMT-UHFFFAOYSA-N
MW498.38 g/mol
LogP6.07
Rot. Bonds6

About 3-[1-[5-(3,4-dichlorophenyl)thiophen-2-yl]sulfonyl-5-fluoroindol-3-yl]propanoic acid

3-[1-[5-(3,4-dichlorophenyl)thiophen-2-yl]sulfonyl-5-fluoroindol-3-yl]propanoic acid (PubChem CID 58838026) has the molecular formula C21H14Cl2FNO4S2 and a molecular weight of 498.38 g/mol. Its IUPAC name is 3-[1-[5-(3,4-dichlorophenyl)thiophen-2-yl]sulfonyl-5-fluoroindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[5-(3,4-dichlorophenyl)thiophen-2-yl]sulfonyl-5-fluoroindol-3-yl]propanoic acid
PubChem CID58838026
Molecular FormulaC21H14Cl2FNO4S2
Molecular Weight498.38 g/mol
Exact Mass496.97
IUPAC Name3-[1-[5-(3,4-dichlorophenyl)thiophen-2-yl]sulfonyl-5-fluoroindol-3-yl]propanoic acid
SMILESO=C(O)CCc1cn(S(=O)(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)s2)c2ccc(F)cc12
InChIInChI=1S/C21H14Cl2FNO4S2/c22-16-4-1-12(9-17(16)23)19-6-8-21(30-19)31(28,29)25-11-13(2-7-20(26)27)15-10-14(24)3-5-18(15)25/h1,3-6,8-11H,2,7H2,(H,26,27)
InChIKeyKVVHJCODKHJAMT-UHFFFAOYSA-N
XLogP6.07
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.38
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonyl-5-fluoroindol-3-yl]propanoic acid
CID 58838002
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-[1-(benzenesulfonyl)-5-fluoroindol-3-yl]propanoic acid
CID 18449979
3-[5-chloro-1-[5-(5-methylfuran-2-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid
CID 58837987
3-[5-ethoxy-1-(5-pyrimidin-5-ylthiophen-2-yl)sulfonylindol-3-yl]propanoic acid
CID 58838128
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-[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-(1-propylpyrazol-4-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid
CID 69128112
3-[5-fluoro-1-[[5-[2-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]sulfonyl]indol-3-yl]propanoic acid
CID 58056523
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-(3,4-dichlorophenyl)thiophen-2-yl]sulfonyl-5-fluoroindol-3-yl]propanoic acid?
The IUPAC name of 3-[1-[5-(3,4-dichlorophenyl)thiophen-2-yl]sulfonyl-5-fluoroindol-3-yl]propanoic acid (CID 58838026) is 3-[1-[5-(3,4-dichlorophenyl)thiophen-2-yl]sulfonyl-5-fluoroindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[5-(3,4-dichlorophenyl)thiophen-2-yl]sulfonyl-5-fluoroindol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[5-(3,4-dichlorophenyl)thiophen-2-yl]sulfonyl-5-fluoroindol-3-yl]propanoic acid is O=C(O)CCc1cn(S(=O)(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)s2)c2ccc(F)cc12.
What is the InChIKey of 3-[1-[5-(3,4-dichlorophenyl)thiophen-2-yl]sulfonyl-5-fluoroindol-3-yl]propanoic acid?
The InChIKey is KVVHJCODKHJAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2FNO4S2/c22-16-4-1-12(9-17(16)23)19-6-8-21(30-19)31(28,29)25-11-13(2-7-20(26)27)15-10-14(24)3-5-18(15)25/h1,3-6,8-11H,2,7H2,(H,26,27).
What are the key properties of 3-[1-[5-(3,4-dichlorophenyl)thiophen-2-yl]sulfonyl-5-fluoroindol-3-yl]propanoic acid?
3-[1-[5-(3,4-dichlorophenyl)thiophen-2-yl]sulfonyl-5-fluoroindol-3-yl]propanoic acid has a molecular weight of 498.38 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-(3,4-dichlorophenyl)thiophen-2-yl]sulfonyl-5-fluoroindol-3-yl]propanoic acid is sourced from PubChem (CID 58838026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).