3-[5-ethoxy-1-(5-pyrimidin-5-ylthiophen-2-yl)sulfonylindol-3-yl]propanoic acid

C21H19N3O5S2 — CID 58838128

IUPAC3-[5-ethoxy-1-(5-pyrimidin-5-ylthiophen-2-yl)sulfonylindol-3-yl]propanoic acid
SMILESCCOc1ccc2c(c1)c(CCC(=O)O)cn2S(=O)(=O)c1ccc(-c2cncnc2)s1
InChIInChI=1S/C21H19N3O5S2/c1-2-29-16-4-5-18-17(9-16)14(3-7-20(25)26)12-24(18)31(27,28)21-8-6-19(30-21)15-10-22-13-23-11-15/h4-6,8-13H,2-3,7H2,1H3,(H,25,26)
InChIKeyFIRBKEFAIDKFBL-UHFFFAOYSA-N
MW457.53 g/mol
LogP3.81
Rot. Bonds8

About 3-[5-ethoxy-1-(5-pyrimidin-5-ylthiophen-2-yl)sulfonylindol-3-yl]propanoic acid

3-[5-ethoxy-1-(5-pyrimidin-5-ylthiophen-2-yl)sulfonylindol-3-yl]propanoic acid (PubChem CID 58838128) has the molecular formula C21H19N3O5S2 and a molecular weight of 457.53 g/mol. Its IUPAC name is 3-[5-ethoxy-1-(5-pyrimidin-5-ylthiophen-2-yl)sulfonylindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-ethoxy-1-(5-pyrimidin-5-ylthiophen-2-yl)sulfonylindol-3-yl]propanoic acid
PubChem CID58838128
Molecular FormulaC21H19N3O5S2
Molecular Weight457.53 g/mol
Exact Mass457.08
IUPAC Name3-[5-ethoxy-1-(5-pyrimidin-5-ylthiophen-2-yl)sulfonylindol-3-yl]propanoic acid
SMILESCCOc1ccc2c(c1)c(CCC(=O)O)cn2S(=O)(=O)c1ccc(-c2cncnc2)s1
InChIInChI=1S/C21H19N3O5S2/c1-2-29-16-4-5-18-17(9-16)14(3-7-20(25)26)12-24(18)31(27,28)21-8-6-19(30-21)15-10-22-13-23-11-15/h4-6,8-13H,2-3,7H2,1H3,(H,25,26)
InChIKeyFIRBKEFAIDKFBL-UHFFFAOYSA-N
XLogP3.81
TPSA111.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[5-chloro-1-[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid
CID 58838249
3-[1-(5-chlorothiophen-2-yl)sulfonyl-5-ethoxyindol-3-yl]propanoic acid
CID 58837662
3-[1-(benzenesulfonyl)-5-ethoxyindol-3-yl]propanoic acid
CID 18449977
3-[5-ethoxy-1-(4-phenoxyphenyl)sulfonylindol-3-yl]propanoic acid
CID 18449973
3-[1-(4-acetylphenyl)sulfonyl-5-ethoxyindol-3-yl]propanoic acid
CID 58838223
3-[1-(4-ethoxyphenyl)sulfonyl-5-methoxyindol-3-yl]propanoic acid
CID 71213005
3-[5-chloro-1-[5-(1H-pyrazol-4-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid
CID 58838214
3-[5-chloro-1-[[5-(2-chloro-4-ethoxyphenyl)-3-pyridinyl]sulfonyl]indol-3-yl]propanoic acid
CID 58056492
3-[5-chloro-1-[[5-(4-ethoxy-2-methylphenyl)-3-pyridinyl]sulfonyl]indol-3-yl]propanoic acid
CID 58056434
3-[1-[5-(3,4-dichlorophenyl)thiophen-2-yl]sulfonyl-5-fluoroindol-3-yl]propanoic acid
CID 58838026
3-[5-chloro-1-[5-(5-methylfuran-2-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid
CID 58837987
3-[1-[5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]sulfonylindol-3-yl]propanoic acid
CID 58837725

Frequently Asked Questions

What is the IUPAC name of 3-[5-ethoxy-1-(5-pyrimidin-5-ylthiophen-2-yl)sulfonylindol-3-yl]propanoic acid?
The IUPAC name of 3-[5-ethoxy-1-(5-pyrimidin-5-ylthiophen-2-yl)sulfonylindol-3-yl]propanoic acid (CID 58838128) is 3-[5-ethoxy-1-(5-pyrimidin-5-ylthiophen-2-yl)sulfonylindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-ethoxy-1-(5-pyrimidin-5-ylthiophen-2-yl)sulfonylindol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-ethoxy-1-(5-pyrimidin-5-ylthiophen-2-yl)sulfonylindol-3-yl]propanoic acid is CCOc1ccc2c(c1)c(CCC(=O)O)cn2S(=O)(=O)c1ccc(-c2cncnc2)s1.
What is the InChIKey of 3-[5-ethoxy-1-(5-pyrimidin-5-ylthiophen-2-yl)sulfonylindol-3-yl]propanoic acid?
The InChIKey is FIRBKEFAIDKFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5S2/c1-2-29-16-4-5-18-17(9-16)14(3-7-20(25)26)12-24(18)31(27,28)21-8-6-19(30-21)15-10-22-13-23-11-15/h4-6,8-13H,2-3,7H2,1H3,(H,25,26).
What are the key properties of 3-[5-ethoxy-1-(5-pyrimidin-5-ylthiophen-2-yl)sulfonylindol-3-yl]propanoic acid?
3-[5-ethoxy-1-(5-pyrimidin-5-ylthiophen-2-yl)sulfonylindol-3-yl]propanoic acid has a molecular weight of 457.53 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-ethoxy-1-(5-pyrimidin-5-ylthiophen-2-yl)sulfonylindol-3-yl]propanoic acid is sourced from PubChem (CID 58838128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).