3-[5-chloro-1-[[5-(4-ethoxy-2-methylphenyl)-3-pyridinyl]sulfonyl]indol-3-yl]propanoic acid

C25H23ClN2O5S — CID 58056434

About 3-[5-chloro-1-[[5-(4-ethoxy-2-methylphenyl)-3-pyridinyl]sulfonyl]indol-3-yl]propanoic acid

3-[5-chloro-1-[[5-(4-ethoxy-2-methylphenyl)-3-pyridinyl]sulfonyl]indol-3-yl]propanoic acid (PubChem CID 58056434) has the molecular formula C25H23ClN2O5S and a molecular weight of 498.99 g/mol. Its IUPAC name is 3-[5-chloro-1-[[5-(4-ethoxy-2-methylphenyl)-3-pyridinyl]sulfonyl]indol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-chloro-1-[[5-(4-ethoxy-2-methylphenyl)-3-pyridinyl]sulfonyl]indol-3-yl]propanoic acid
• PubChem CID: 58056434
• Molecular Formula: C25H23ClN2O5S
• Molecular Weight: 498.99 g/mol
• Exact Mass: 498.10
• IUPAC Name: 3-[5-chloro-1-[[5-(4-ethoxy-2-methylphenyl)-3-pyridinyl]sulfonyl]indol-3-yl]propanoic acid
• SMILES: CCOc1ccc(-c2cncc(S(=O)(=O)n3cc(CCC(=O)O)c4cc(Cl)ccc43)c2)c(C)c1
• InChI: InChI=1S/C25H23ClN2O5S/c1-3-33-20-6-7-22(16(2)10-20)18-11-21(14-27-13-18)34(31,32)28-15-17(4-9-25(29)30)23-12-19(26)5-8-24(23)28/h5-8,10-15H,3-4,9H2,1-2H3,(H,29,30)
• InChIKey: LESKFOMOLUYCPN-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 98.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.99
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-1-[[5-(4-ethoxy-2-methylphenyl)-3-pyridinyl]sulfonyl]indol-3-yl]propanoic acid?

The IUPAC name of 3-[5-chloro-1-[[5-(4-ethoxy-2-methylphenyl)-3-pyridinyl]sulfonyl]indol-3-yl]propanoic acid (CID 58056434) is 3-[5-chloro-1-[[5-(4-ethoxy-2-methylphenyl)-3-pyridinyl]sulfonyl]indol-3-yl]propanoic acid.

What is the SMILES notation for 3-[5-chloro-1-[[5-(4-ethoxy-2-methylphenyl)-3-pyridinyl]sulfonyl]indol-3-yl]propanoic acid?

The canonical SMILES for 3-[5-chloro-1-[[5-(4-ethoxy-2-methylphenyl)-3-pyridinyl]sulfonyl]indol-3-yl]propanoic acid is CCOc1ccc(-c2cncc(S(=O)(=O)n3cc(CCC(=O)O)c4cc(Cl)ccc43)c2)c(C)c1.

What is the InChIKey of 3-[5-chloro-1-[[5-(4-ethoxy-2-methylphenyl)-3-pyridinyl]sulfonyl]indol-3-yl]propanoic acid?

The InChIKey is LESKFOMOLUYCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O5S/c1-3-33-20-6-7-22(16(2)10-20)18-11-21(14-27-13-18)34(31,32)28-15-17(4-9-25(29)30)23-12-19(26)5-8-24(23)28/h5-8,10-15H,3-4,9H2,1-2H3,(H,29,30).

What are the key properties of 3-[5-chloro-1-[[5-(4-ethoxy-2-methylphenyl)-3-pyridinyl]sulfonyl]indol-3-yl]propanoic acid?

3-[5-chloro-1-[[5-(4-ethoxy-2-methylphenyl)-3-pyridinyl]sulfonyl]indol-3-yl]propanoic acid has a molecular weight of 498.99 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-1-[[5-(4-ethoxy-2-methylphenyl)-3-pyridinyl]sulfonyl]indol-3-yl]propanoic acid is sourced from PubChem (CID 58056434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).