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

C25H23ClN2O5S — CID 58056434

IUPAC3-[5-chloro-1-[[5-(4-ethoxy-2-methylphenyl)-3-pyridinyl]sulfonyl]indol-3-yl]propanoic acid
SMILESCCOc1ccc(-c2cncc(S(=O)(=O)n3cc(CCC(=O)O)c4cc(Cl)ccc43)c2)c(C)c1
InChIInChI=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)
InChIKeyLESKFOMOLUYCPN-UHFFFAOYSA-N
MW498.99 g/mol
LogP5.32
Rot. Bonds8

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 Name3-[5-chloro-1-[[5-(4-ethoxy-2-methylphenyl)-3-pyridinyl]sulfonyl]indol-3-yl]propanoic acid
PubChem CID58056434
Molecular FormulaC25H23ClN2O5S
Molecular Weight498.99 g/mol
Exact Mass498.10
IUPAC Name3-[5-chloro-1-[[5-(4-ethoxy-2-methylphenyl)-3-pyridinyl]sulfonyl]indol-3-yl]propanoic acid
SMILESCCOc1ccc(-c2cncc(S(=O)(=O)n3cc(CCC(=O)O)c4cc(Cl)ccc43)c2)c(C)c1
InChIInChI=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)
InChIKeyLESKFOMOLUYCPN-UHFFFAOYSA-N
XLogP5.32
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.99
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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).