3-[1-[3-(4-chlorophenyl)-5-methylthiophen-2-yl]sulfonyl-5-ethoxyindol-3-yl]propanoic acid

C24H22ClNO5S2 — CID 58838027

IUPAC3-[1-[3-(4-chlorophenyl)-5-methylthiophen-2-yl]sulfonyl-5-ethoxyindol-3-yl]propanoic acid
SMILESCCOc1ccc2c(c1)c(CCC(=O)O)cn2S(=O)(=O)c1sc(C)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C24H22ClNO5S2/c1-3-31-19-9-10-22-20(13-19)17(6-11-23(27)28)14-26(22)33(29,30)24-21(12-15(2)32-24)16-4-7-18(25)8-5-16/h4-5,7-10,12-14H,3,6,11H2,1-2H3,(H,27,28)
InChIKeyGGYUGZKXQKJRBR-UHFFFAOYSA-N
MW504.03 g/mol
LogP5.98
Rot. Bonds8

About 3-[1-[3-(4-chlorophenyl)-5-methylthiophen-2-yl]sulfonyl-5-ethoxyindol-3-yl]propanoic acid

3-[1-[3-(4-chlorophenyl)-5-methylthiophen-2-yl]sulfonyl-5-ethoxyindol-3-yl]propanoic acid (PubChem CID 58838027) has the molecular formula C24H22ClNO5S2 and a molecular weight of 504.03 g/mol. Its IUPAC name is 3-[1-[3-(4-chlorophenyl)-5-methylthiophen-2-yl]sulfonyl-5-ethoxyindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[3-(4-chlorophenyl)-5-methylthiophen-2-yl]sulfonyl-5-ethoxyindol-3-yl]propanoic acid
PubChem CID58838027
Molecular FormulaC24H22ClNO5S2
Molecular Weight504.03 g/mol
Exact Mass503.06
IUPAC Name3-[1-[3-(4-chlorophenyl)-5-methylthiophen-2-yl]sulfonyl-5-ethoxyindol-3-yl]propanoic acid
SMILESCCOc1ccc2c(c1)c(CCC(=O)O)cn2S(=O)(=O)c1sc(C)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C24H22ClNO5S2/c1-3-31-19-9-10-22-20(13-19)17(6-11-23(27)28)14-26(22)33(29,30)24-21(12-15(2)32-24)16-4-7-18(25)8-5-16/h4-5,7-10,12-14H,3,6,11H2,1-2H3,(H,27,28)
InChIKeyGGYUGZKXQKJRBR-UHFFFAOYSA-N
XLogP5.98
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.03
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(4-chlorophenyl)-5-methylthiophen-2-yl]sulfonyl-5-ethoxyindol-3-yl]propanoic acid?
The IUPAC name of 3-[1-[3-(4-chlorophenyl)-5-methylthiophen-2-yl]sulfonyl-5-ethoxyindol-3-yl]propanoic acid (CID 58838027) is 3-[1-[3-(4-chlorophenyl)-5-methylthiophen-2-yl]sulfonyl-5-ethoxyindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[3-(4-chlorophenyl)-5-methylthiophen-2-yl]sulfonyl-5-ethoxyindol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[3-(4-chlorophenyl)-5-methylthiophen-2-yl]sulfonyl-5-ethoxyindol-3-yl]propanoic acid is CCOc1ccc2c(c1)c(CCC(=O)O)cn2S(=O)(=O)c1sc(C)cc1-c1ccc(Cl)cc1.
What is the InChIKey of 3-[1-[3-(4-chlorophenyl)-5-methylthiophen-2-yl]sulfonyl-5-ethoxyindol-3-yl]propanoic acid?
The InChIKey is GGYUGZKXQKJRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClNO5S2/c1-3-31-19-9-10-22-20(13-19)17(6-11-23(27)28)14-26(22)33(29,30)24-21(12-15(2)32-24)16-4-7-18(25)8-5-16/h4-5,7-10,12-14H,3,6,11H2,1-2H3,(H,27,28).
What are the key properties of 3-[1-[3-(4-chlorophenyl)-5-methylthiophen-2-yl]sulfonyl-5-ethoxyindol-3-yl]propanoic acid?
3-[1-[3-(4-chlorophenyl)-5-methylthiophen-2-yl]sulfonyl-5-ethoxyindol-3-yl]propanoic acid has a molecular weight of 504.03 g/mol, XLogP of 5.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(4-chlorophenyl)-5-methylthiophen-2-yl]sulfonyl-5-ethoxyindol-3-yl]propanoic acid is sourced from PubChem (CID 58838027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).