2-[3-[2-(4-ethoxyphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid

C23H25NO5S — CID 57108784

IUPAC2-[3-[2-(4-ethoxyphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid
SMILESCCOc1ccc(CC(c2cccc(CC(=O)O)c2)(c2ccc[nH]2)S(C)(=O)=O)cc1
InChIInChI=1S/C23H25NO5S/c1-3-29-20-11-9-17(10-12-20)16-23(30(2,27)28,21-8-5-13-24-21)19-7-4-6-18(14-19)15-22(25)26/h4-14,24H,3,15-16H2,1-2H3,(H,25,26)
InChIKeyIAJUVGCPUPPQDH-UHFFFAOYSA-N
MW427.52 g/mol
LogP3.57
Rot. Bonds9

About 2-[3-[2-(4-ethoxyphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid

2-[3-[2-(4-ethoxyphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid (PubChem CID 57108784) has the molecular formula C23H25NO5S and a molecular weight of 427.52 g/mol. Its IUPAC name is 2-[3-[2-(4-ethoxyphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(4-ethoxyphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid
PubChem CID57108784
Molecular FormulaC23H25NO5S
Molecular Weight427.52 g/mol
Exact Mass427.15
IUPAC Name2-[3-[2-(4-ethoxyphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid
SMILESCCOc1ccc(CC(c2cccc(CC(=O)O)c2)(c2ccc[nH]2)S(C)(=O)=O)cc1
InChIInChI=1S/C23H25NO5S/c1-3-29-20-11-9-17(10-12-20)16-23(30(2,27)28,21-8-5-13-24-21)19-7-4-6-18(14-19)15-22(25)26/h4-14,24H,3,15-16H2,1-2H3,(H,25,26)
InChIKeyIAJUVGCPUPPQDH-UHFFFAOYSA-N
XLogP3.57
TPSA96.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(4-ethoxyphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[2-(4-ethoxyphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid (CID 57108784) is 2-[3-[2-(4-ethoxyphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-(4-ethoxyphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[2-(4-ethoxyphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid is CCOc1ccc(CC(c2cccc(CC(=O)O)c2)(c2ccc[nH]2)S(C)(=O)=O)cc1.
What is the InChIKey of 2-[3-[2-(4-ethoxyphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid?
The InChIKey is IAJUVGCPUPPQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5S/c1-3-29-20-11-9-17(10-12-20)16-23(30(2,27)28,21-8-5-13-24-21)19-7-4-6-18(14-19)15-22(25)26/h4-14,24H,3,15-16H2,1-2H3,(H,25,26).
What are the key properties of 2-[3-[2-(4-ethoxyphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid?
2-[3-[2-(4-ethoxyphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid has a molecular weight of 427.52 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(4-ethoxyphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid is sourced from PubChem (CID 57108784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).