3-[5-chloro-1-[5-(1H-pyrazol-4-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid

C18H14ClN3O4S2 — CID 58838214

IUPAC3-[5-chloro-1-[5-(1H-pyrazol-4-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid
SMILESO=C(O)CCc1cn(S(=O)(=O)c2ccc(-c3cn[nH]c3)s2)c2ccc(Cl)cc12
InChIInChI=1S/C18H14ClN3O4S2/c19-13-2-3-15-14(7-13)11(1-5-17(23)24)10-22(15)28(25,26)18-6-4-16(27-18)12-8-20-21-9-12/h2-4,6-10H,1,5H2,(H,20,21)(H,23,24)
InChIKeyQSXFWVKCHSZZHN-UHFFFAOYSA-N
MW435.91 g/mol
LogP4.00
Rot. Bonds6

About 3-[5-chloro-1-[5-(1H-pyrazol-4-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid

3-[5-chloro-1-[5-(1H-pyrazol-4-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid (PubChem CID 58838214) has the molecular formula C18H14ClN3O4S2 and a molecular weight of 435.91 g/mol. Its IUPAC name is 3-[5-chloro-1-[5-(1H-pyrazol-4-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-chloro-1-[5-(1H-pyrazol-4-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid
PubChem CID58838214
Molecular FormulaC18H14ClN3O4S2
Molecular Weight435.91 g/mol
Exact Mass435.01
IUPAC Name3-[5-chloro-1-[5-(1H-pyrazol-4-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid
SMILESO=C(O)CCc1cn(S(=O)(=O)c2ccc(-c3cn[nH]c3)s2)c2ccc(Cl)cc12
InChIInChI=1S/C18H14ClN3O4S2/c19-13-2-3-15-14(7-13)11(1-5-17(23)24)10-22(15)28(25,26)18-6-4-16(27-18)12-8-20-21-9-12/h2-4,6-10H,1,5H2,(H,20,21)(H,23,24)
InChIKeyQSXFWVKCHSZZHN-UHFFFAOYSA-N
XLogP4.00
TPSA105.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.91
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-1-[5-(1H-pyrazol-4-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid?
The IUPAC name of 3-[5-chloro-1-[5-(1H-pyrazol-4-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid (CID 58838214) is 3-[5-chloro-1-[5-(1H-pyrazol-4-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-chloro-1-[5-(1H-pyrazol-4-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-chloro-1-[5-(1H-pyrazol-4-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid is O=C(O)CCc1cn(S(=O)(=O)c2ccc(-c3cn[nH]c3)s2)c2ccc(Cl)cc12.
What is the InChIKey of 3-[5-chloro-1-[5-(1H-pyrazol-4-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid?
The InChIKey is QSXFWVKCHSZZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O4S2/c19-13-2-3-15-14(7-13)11(1-5-17(23)24)10-22(15)28(25,26)18-6-4-16(27-18)12-8-20-21-9-12/h2-4,6-10H,1,5H2,(H,20,21)(H,23,24).
What are the key properties of 3-[5-chloro-1-[5-(1H-pyrazol-4-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid?
3-[5-chloro-1-[5-(1H-pyrazol-4-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid has a molecular weight of 435.91 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-1-[5-(1H-pyrazol-4-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid is sourced from PubChem (CID 58838214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).