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

C23H25NO4S — CID 57015894

IUPAC2-[3-[2-(4-ethylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid
SMILESCCc1ccc(CC(c2cccc(CC(=O)O)c2)(c2ccc[nH]2)S(C)(=O)=O)cc1
InChIInChI=1S/C23H25NO4S/c1-3-17-9-11-18(12-10-17)16-23(29(2,27)28,21-8-5-13-24-21)20-7-4-6-19(14-20)15-22(25)26/h4-14,24H,3,15-16H2,1-2H3,(H,25,26)
InChIKeyJYHSPNZQIOICFW-UHFFFAOYSA-N
MW411.52 g/mol
LogP3.74
Rot. Bonds8

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

2-[3-[2-(4-ethylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid (PubChem CID 57015894) has the molecular formula C23H25NO4S and a molecular weight of 411.52 g/mol. Its IUPAC name is 2-[3-[2-(4-ethylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(4-ethylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid
PubChem CID57015894
Molecular FormulaC23H25NO4S
Molecular Weight411.52 g/mol
Exact Mass411.15
IUPAC Name2-[3-[2-(4-ethylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid
SMILESCCc1ccc(CC(c2cccc(CC(=O)O)c2)(c2ccc[nH]2)S(C)(=O)=O)cc1
InChIInChI=1S/C23H25NO4S/c1-3-17-9-11-18(12-10-17)16-23(29(2,27)28,21-8-5-13-24-21)20-7-4-6-19(14-20)15-22(25)26/h4-14,24H,3,15-16H2,1-2H3,(H,25,26)
InChIKeyJYHSPNZQIOICFW-UHFFFAOYSA-N
XLogP3.74
TPSA87.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[6-Fluoro-4-(5-methanesulfonyl-pyridin-2-yl)-3-methyl-naphthalen-2-yl]acetic acid
CID 71711649
2-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1H-pyrrol-2-yl]propanoic acid
CID 21699964
2-[3-[1-methylsulfonyl-1-(1H-pyrrol-2-yl)-2-[3-(trifluoromethoxy)phenyl]ethyl]phenyl]acetic acid
CID 57083902
2-[3-[1-methylsulfonyl-1-(1H-pyrrol-2-yl)-2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]acetic acid
CID 57094951
2-[5-(6-fluoro-1H-indol-3-yl)-2-methylsulfonylphenyl]acetic acid
CID 135285731
4-ethyl-3-[[2-(1H-pyrrol-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
CID 167606752
2-[3-fluoro-5-(1H-pyrrol-2-yl)phenyl]acetic acid
CID 170724428
methyl 2-(3-naphthalen-2-yl-1H-pyrrol-2-yl)acetate
CID 135066911
2-[4-(1H-pyrrol-2-yl)phenyl]acetic acid
CID 13229127
2-[4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1H-pyrrol-2-yl]prop-2-enoic acid
CID 17907349
2-[3-(1H-pyrrol-2-yl)phenyl]acetic acid
CID 22326472
2-[3-(1-Methylsulfonylindol-3-yl)phenyl]acetic acid
CID 24863521

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(4-ethylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[2-(4-ethylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid (CID 57015894) is 2-[3-[2-(4-ethylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-(4-ethylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[2-(4-ethylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid is CCc1ccc(CC(c2cccc(CC(=O)O)c2)(c2ccc[nH]2)S(C)(=O)=O)cc1.
What is the InChIKey of 2-[3-[2-(4-ethylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid?
The InChIKey is JYHSPNZQIOICFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4S/c1-3-17-9-11-18(12-10-17)16-23(29(2,27)28,21-8-5-13-24-21)20-7-4-6-19(14-20)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-ethylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid?
2-[3-[2-(4-ethylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid has a molecular weight of 411.52 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(4-ethylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid is sourced from PubChem (CID 57015894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).