2-[4-acetamido-3-(4-ethylsulfonylphenoxy)sulfonyl-2-methylindol-1-yl]acetic acid

C21H22N2O8S2 — CID 174739552

IUPAC2-[4-acetamido-3-(4-ethylsulfonylphenoxy)sulfonyl-2-methylindol-1-yl]acetic acid
SMILESCCS(=O)(=O)c1ccc(OS(=O)(=O)c2c(C)n(CC(=O)O)c3cccc(NC(C)=O)c23)cc1
InChIInChI=1S/C21H22N2O8S2/c1-4-32(27,28)16-10-8-15(9-11-16)31-33(29,30)21-13(2)23(12-19(25)26)18-7-5-6-17(20(18)21)22-14(3)24/h5-11H,4,12H2,1-3H3,(H,22,24)(H,25,26)
InChIKeyWPYLIVQCTXRNKX-UHFFFAOYSA-N
MW494.55 g/mol
LogP2.55
Rot. Bonds8

About 2-[4-acetamido-3-(4-ethylsulfonylphenoxy)sulfonyl-2-methylindol-1-yl]acetic acid

2-[4-acetamido-3-(4-ethylsulfonylphenoxy)sulfonyl-2-methylindol-1-yl]acetic acid (PubChem CID 174739552) has the molecular formula C21H22N2O8S2 and a molecular weight of 494.55 g/mol. Its IUPAC name is 2-[4-acetamido-3-(4-ethylsulfonylphenoxy)sulfonyl-2-methylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-acetamido-3-(4-ethylsulfonylphenoxy)sulfonyl-2-methylindol-1-yl]acetic acid
PubChem CID174739552
Molecular FormulaC21H22N2O8S2
Molecular Weight494.55 g/mol
Exact Mass494.08
IUPAC Name2-[4-acetamido-3-(4-ethylsulfonylphenoxy)sulfonyl-2-methylindol-1-yl]acetic acid
SMILESCCS(=O)(=O)c1ccc(OS(=O)(=O)c2c(C)n(CC(=O)O)c3cccc(NC(C)=O)c23)cc1
InChIInChI=1S/C21H22N2O8S2/c1-4-32(27,28)16-10-8-15(9-11-16)31-33(29,30)21-13(2)23(12-19(25)26)18-7-5-6-17(20(18)21)22-14(3)24/h5-11H,4,12H2,1-3H3,(H,22,24)(H,25,26)
InChIKeyWPYLIVQCTXRNKX-UHFFFAOYSA-N
XLogP2.55
TPSA148.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-acetamido-3-(4-ethylsulfonylphenoxy)sulfonyl-2-methylindol-1-yl]acetic acid?
The IUPAC name of 2-[4-acetamido-3-(4-ethylsulfonylphenoxy)sulfonyl-2-methylindol-1-yl]acetic acid (CID 174739552) is 2-[4-acetamido-3-(4-ethylsulfonylphenoxy)sulfonyl-2-methylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-acetamido-3-(4-ethylsulfonylphenoxy)sulfonyl-2-methylindol-1-yl]acetic acid?
The canonical SMILES for 2-[4-acetamido-3-(4-ethylsulfonylphenoxy)sulfonyl-2-methylindol-1-yl]acetic acid is CCS(=O)(=O)c1ccc(OS(=O)(=O)c2c(C)n(CC(=O)O)c3cccc(NC(C)=O)c23)cc1.
What is the InChIKey of 2-[4-acetamido-3-(4-ethylsulfonylphenoxy)sulfonyl-2-methylindol-1-yl]acetic acid?
The InChIKey is WPYLIVQCTXRNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O8S2/c1-4-32(27,28)16-10-8-15(9-11-16)31-33(29,30)21-13(2)23(12-19(25)26)18-7-5-6-17(20(18)21)22-14(3)24/h5-11H,4,12H2,1-3H3,(H,22,24)(H,25,26).
What are the key properties of 2-[4-acetamido-3-(4-ethylsulfonylphenoxy)sulfonyl-2-methylindol-1-yl]acetic acid?
2-[4-acetamido-3-(4-ethylsulfonylphenoxy)sulfonyl-2-methylindol-1-yl]acetic acid has a molecular weight of 494.55 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-acetamido-3-(4-ethylsulfonylphenoxy)sulfonyl-2-methylindol-1-yl]acetic acid is sourced from PubChem (CID 174739552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).