3-[5-chloro-1-[5-(5-methylfuran-2-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid

C20H16ClNO5S2 — CID 58837987

IUPAC3-[5-chloro-1-[5-(5-methylfuran-2-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid
SMILESCc1ccc(-c2ccc(S(=O)(=O)n3cc(CCC(=O)O)c4cc(Cl)ccc43)s2)o1
InChIInChI=1S/C20H16ClNO5S2/c1-12-2-6-17(27-12)18-7-9-20(28-18)29(25,26)22-11-13(3-8-19(23)24)15-10-14(21)4-5-16(15)22/h2,4-7,9-11H,3,8H2,1H3,(H,23,24)
InChIKeyCTUIRDJMIKRXNY-UHFFFAOYSA-N
MW449.94 g/mol
LogP5.18
Rot. Bonds6

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

3-[5-chloro-1-[5-(5-methylfuran-2-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid (PubChem CID 58837987) has the molecular formula C20H16ClNO5S2 and a molecular weight of 449.94 g/mol. Its IUPAC name is 3-[5-chloro-1-[5-(5-methylfuran-2-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-chloro-1-[5-(5-methylfuran-2-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid
PubChem CID58837987
Molecular FormulaC20H16ClNO5S2
Molecular Weight449.94 g/mol
Exact Mass449.02
IUPAC Name3-[5-chloro-1-[5-(5-methylfuran-2-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid
SMILESCc1ccc(-c2ccc(S(=O)(=O)n3cc(CCC(=O)O)c4cc(Cl)ccc43)s2)o1
InChIInChI=1S/C20H16ClNO5S2/c1-12-2-6-17(27-12)18-7-9-20(28-18)29(25,26)22-11-13(3-8-19(23)24)15-10-14(21)4-5-16(15)22/h2,4-7,9-11H,3,8H2,1H3,(H,23,24)
InChIKeyCTUIRDJMIKRXNY-UHFFFAOYSA-N
XLogP5.18
TPSA89.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.94
LogP ≤ 55.18
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-(5-methylfuran-2-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid?
The IUPAC name of 3-[5-chloro-1-[5-(5-methylfuran-2-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid (CID 58837987) is 3-[5-chloro-1-[5-(5-methylfuran-2-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-chloro-1-[5-(5-methylfuran-2-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-chloro-1-[5-(5-methylfuran-2-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid is Cc1ccc(-c2ccc(S(=O)(=O)n3cc(CCC(=O)O)c4cc(Cl)ccc43)s2)o1.
What is the InChIKey of 3-[5-chloro-1-[5-(5-methylfuran-2-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid?
The InChIKey is CTUIRDJMIKRXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO5S2/c1-12-2-6-17(27-12)18-7-9-20(28-18)29(25,26)22-11-13(3-8-19(23)24)15-10-14(21)4-5-16(15)22/h2,4-7,9-11H,3,8H2,1H3,(H,23,24).
What are the key properties of 3-[5-chloro-1-[5-(5-methylfuran-2-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid?
3-[5-chloro-1-[5-(5-methylfuran-2-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid has a molecular weight of 449.94 g/mol, XLogP of 5.18, 6 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-(5-methylfuran-2-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid is sourced from PubChem (CID 58837987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).