3-[1-[5-(3,4-dimethoxyphenyl)thiophen-2-yl]sulfonyl-5-fluoroindol-3-yl]propanoic acid

C23H20FNO6S2 — CID 58837921

IUPAC3-[1-[5-(3,4-dimethoxyphenyl)thiophen-2-yl]sulfonyl-5-fluoroindol-3-yl]propanoic acid
SMILESCOc1ccc(-c2ccc(S(=O)(=O)n3cc(CCC(=O)O)c4cc(F)ccc43)s2)cc1OC
InChIInChI=1S/C23H20FNO6S2/c1-30-19-7-3-14(11-20(19)31-2)21-8-10-23(32-21)33(28,29)25-13-15(4-9-22(26)27)17-12-16(24)5-6-18(17)25/h3,5-8,10-13H,4,9H2,1-2H3,(H,26,27)
InChIKeyZMSNYTXSJVOZHO-UHFFFAOYSA-N
MW489.55 g/mol
LogP4.78
Rot. Bonds8

About 3-[1-[5-(3,4-dimethoxyphenyl)thiophen-2-yl]sulfonyl-5-fluoroindol-3-yl]propanoic acid

3-[1-[5-(3,4-dimethoxyphenyl)thiophen-2-yl]sulfonyl-5-fluoroindol-3-yl]propanoic acid (PubChem CID 58837921) has the molecular formula C23H20FNO6S2 and a molecular weight of 489.55 g/mol. Its IUPAC name is 3-[1-[5-(3,4-dimethoxyphenyl)thiophen-2-yl]sulfonyl-5-fluoroindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[5-(3,4-dimethoxyphenyl)thiophen-2-yl]sulfonyl-5-fluoroindol-3-yl]propanoic acid
PubChem CID58837921
Molecular FormulaC23H20FNO6S2
Molecular Weight489.55 g/mol
Exact Mass489.07
IUPAC Name3-[1-[5-(3,4-dimethoxyphenyl)thiophen-2-yl]sulfonyl-5-fluoroindol-3-yl]propanoic acid
SMILESCOc1ccc(-c2ccc(S(=O)(=O)n3cc(CCC(=O)O)c4cc(F)ccc43)s2)cc1OC
InChIInChI=1S/C23H20FNO6S2/c1-30-19-7-3-14(11-20(19)31-2)21-8-10-23(32-21)33(28,29)25-13-15(4-9-22(26)27)17-12-16(24)5-6-18(17)25/h3,5-8,10-13H,4,9H2,1-2H3,(H,26,27)
InChIKeyZMSNYTXSJVOZHO-UHFFFAOYSA-N
XLogP4.78
TPSA94.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-(3,4-dimethoxyphenyl)thiophen-2-yl]sulfonyl-5-fluoroindol-3-yl]propanoic acid?
The IUPAC name of 3-[1-[5-(3,4-dimethoxyphenyl)thiophen-2-yl]sulfonyl-5-fluoroindol-3-yl]propanoic acid (CID 58837921) is 3-[1-[5-(3,4-dimethoxyphenyl)thiophen-2-yl]sulfonyl-5-fluoroindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[5-(3,4-dimethoxyphenyl)thiophen-2-yl]sulfonyl-5-fluoroindol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[5-(3,4-dimethoxyphenyl)thiophen-2-yl]sulfonyl-5-fluoroindol-3-yl]propanoic acid is COc1ccc(-c2ccc(S(=O)(=O)n3cc(CCC(=O)O)c4cc(F)ccc43)s2)cc1OC.
What is the InChIKey of 3-[1-[5-(3,4-dimethoxyphenyl)thiophen-2-yl]sulfonyl-5-fluoroindol-3-yl]propanoic acid?
The InChIKey is ZMSNYTXSJVOZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FNO6S2/c1-30-19-7-3-14(11-20(19)31-2)21-8-10-23(32-21)33(28,29)25-13-15(4-9-22(26)27)17-12-16(24)5-6-18(17)25/h3,5-8,10-13H,4,9H2,1-2H3,(H,26,27).
What are the key properties of 3-[1-[5-(3,4-dimethoxyphenyl)thiophen-2-yl]sulfonyl-5-fluoroindol-3-yl]propanoic acid?
3-[1-[5-(3,4-dimethoxyphenyl)thiophen-2-yl]sulfonyl-5-fluoroindol-3-yl]propanoic acid has a molecular weight of 489.55 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-(3,4-dimethoxyphenyl)thiophen-2-yl]sulfonyl-5-fluoroindol-3-yl]propanoic acid is sourced from PubChem (CID 58837921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).