5-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-3-methyl-1H-pyrrole-2-carboxylic acid

C20H25NO4S — CID 59331360

IUPAC5-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-3-methyl-1H-pyrrole-2-carboxylic acid
SMILESCc1cc(C(CC2CCCC2)c2ccc(S(C)(=O)=O)cc2)[nH]c1C(=O)O
InChIInChI=1S/C20H25NO4S/c1-13-11-18(21-19(13)20(22)23)17(12-14-5-3-4-6-14)15-7-9-16(10-8-15)26(2,24)25/h7-11,14,17,21H,3-6,12H2,1-2H3,(H,22,23)
InChIKeyNZGVHGCEMFDAOH-UHFFFAOYSA-N
MW375.49 g/mol
LogP4.14
Rot. Bonds6

About 5-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-3-methyl-1H-pyrrole-2-carboxylic acid

5-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-3-methyl-1H-pyrrole-2-carboxylic acid (PubChem CID 59331360) has the molecular formula C20H25NO4S and a molecular weight of 375.49 g/mol. Its IUPAC name is 5-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-3-methyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-3-methyl-1H-pyrrole-2-carboxylic acid
PubChem CID59331360
Molecular FormulaC20H25NO4S
Molecular Weight375.49 g/mol
Exact Mass375.15
IUPAC Name5-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-3-methyl-1H-pyrrole-2-carboxylic acid
SMILESCc1cc(C(CC2CCCC2)c2ccc(S(C)(=O)=O)cc2)[nH]c1C(=O)O
InChIInChI=1S/C20H25NO4S/c1-13-11-18(21-19(13)20(22)23)17(12-14-5-3-4-6-14)15-7-9-16(10-8-15)26(2,24)25/h7-11,14,17,21H,3-6,12H2,1-2H3,(H,22,23)
InChIKeyNZGVHGCEMFDAOH-UHFFFAOYSA-N
XLogP4.14
TPSA87.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-phenyl-1H-pyrrole-2-carboxylic acid
CID 226199
3,3'-{[4-(methylthio)phenyl]methylene}bis(1H-indole-2-carboxylic acid)
CID 2965964
3-(4-fluorophenyl)-5-(2-thienyl)-1H-pyrrole-2-carboxylic acid
CID 67078793
5-(Phenylmethyl)-1H-pyrrole-2-carboxylic acid
CID 18469012
5-methyl-3-phenyl-1H-pyrrole-2-carboxylic acid
CID 82397337
5-Fluoro-7-(methylsulfonyl)-1H-indole-2-carboxylic acid
CID 2782729
5-Methanesulfonyl-1H-indole-2-carboxylic acid
CID 22394446
4-ethyl-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-5-phenyl-1H-pyrrole-2-carboxylic acid
CID 178291217
3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-4-methyl-5-phenyl-1H-pyrrole-2-carboxylic acid
CID 178291218
3-[4-(dimethylsulfamoylmethyl)phenyl]-4-methyl-5-phenyl-1H-pyrrole-2-carboxylic acid
CID 135386694
3-(4-Fluoro-phenylsulfanyl)-6-methanesulfonyl-1H-indole-2-carboxylic acid
CID 22034355
3-(Benzenesulfonyl)-9-methyl-2-oxo-1,5,6,8-tetrahydropyrrolo[3,4-h]quinoline-7-carboxylic acid
CID 71452064

Frequently Asked Questions

What is the IUPAC name of 5-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-3-methyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 5-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-3-methyl-1H-pyrrole-2-carboxylic acid (CID 59331360) is 5-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-3-methyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-3-methyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 5-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-3-methyl-1H-pyrrole-2-carboxylic acid is Cc1cc(C(CC2CCCC2)c2ccc(S(C)(=O)=O)cc2)[nH]c1C(=O)O.
What is the InChIKey of 5-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-3-methyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is NZGVHGCEMFDAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4S/c1-13-11-18(21-19(13)20(22)23)17(12-14-5-3-4-6-14)15-7-9-16(10-8-15)26(2,24)25/h7-11,14,17,21H,3-6,12H2,1-2H3,(H,22,23).
What are the key properties of 5-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-3-methyl-1H-pyrrole-2-carboxylic acid?
5-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-3-methyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 375.49 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-3-methyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 59331360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).