4-[5-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-1H-pyrrol-2-yl]-1-methylimidazole

C22H27N3O2S — CID 59331505

IUPAC4-[5-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-1H-pyrrol-2-yl]-1-methylimidazole
SMILESCn1cnc(-c2ccc(C(CC3CCCC3)c3ccc(S(C)(=O)=O)cc3)[nH]2)c1
InChIInChI=1S/C22H27N3O2S/c1-25-14-22(23-15-25)21-12-11-20(24-21)19(13-16-5-3-4-6-16)17-7-9-18(10-8-17)28(2,26)27/h7-12,14-16,19,24H,3-6,13H2,1-2H3
InChIKeyOFGNRGNALVUYOE-UHFFFAOYSA-N
MW397.54 g/mol
LogP4.53
Rot. Bonds6

About 4-[5-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-1H-pyrrol-2-yl]-1-methylimidazole

4-[5-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-1H-pyrrol-2-yl]-1-methylimidazole (PubChem CID 59331505) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is 4-[5-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-1H-pyrrol-2-yl]-1-methylimidazole.

Molecular Properties

Compound Name4-[5-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-1H-pyrrol-2-yl]-1-methylimidazole
PubChem CID59331505
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Name4-[5-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-1H-pyrrol-2-yl]-1-methylimidazole
SMILESCn1cnc(-c2ccc(C(CC3CCCC3)c3ccc(S(C)(=O)=O)cc3)[nH]2)c1
InChIInChI=1S/C22H27N3O2S/c1-25-14-22(23-15-25)21-12-11-20(24-21)19(13-16-5-3-4-6-16)17-7-9-18(10-8-17)28(2,26)27/h7-12,14-16,19,24H,3-6,13H2,1-2H3
InChIKeyOFGNRGNALVUYOE-UHFFFAOYSA-N
XLogP4.53
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-[1-(4-methylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]pyridine
CID 59331433
1-[6-[5-[2-cyclopentyl-1-(5-methylsulfonyl-2-pyridinyl)ethyl]-1H-pyrrol-2-yl]-3-pyridinyl]ethane-1,2-diol
CID 59331304
5-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-3-methyl-1H-pyrrole-2-carboxylic acid
CID 59331360
ethyl 5-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 59331259
6-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]pyridine-3-carboxylic acid
CID 59331614
1-[2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(dimethylamino)propan-2-one
CID 58305242
1-[4-[[6-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]ethanone
CID 25107074
2-methoxy-5-[1-(4-methylsulfonylphenyl)-2-(oxolan-2-yl)ethyl]-1H-pyrrole
CID 141298039
N-[4-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]phenyl]methanesulfonamide
CID 53251719
5-chloro-2-[5-[1-(5-methylsulfonyl-2-pyridinyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-1,3-thiazole
CID 59331557
(3R)-3-[2-(3-chloro-4-methylsulfonylphenyl)-2-[5-[5-(hydroxymethyl)-2-pyridinyl]-1H-pyrrol-2-yl]ethyl]cyclopentan-1-one
CID 59331257
tert-butyl N-[2-[1-(4-methylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
CID 67228593

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-1H-pyrrol-2-yl]-1-methylimidazole?
The IUPAC name of 4-[5-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-1H-pyrrol-2-yl]-1-methylimidazole (CID 59331505) is 4-[5-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-1H-pyrrol-2-yl]-1-methylimidazole.
What is the SMILES notation for 4-[5-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-1H-pyrrol-2-yl]-1-methylimidazole?
The canonical SMILES for 4-[5-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-1H-pyrrol-2-yl]-1-methylimidazole is Cn1cnc(-c2ccc(C(CC3CCCC3)c3ccc(S(C)(=O)=O)cc3)[nH]2)c1.
What is the InChIKey of 4-[5-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-1H-pyrrol-2-yl]-1-methylimidazole?
The InChIKey is OFGNRGNALVUYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-25-14-22(23-15-25)21-12-11-20(24-21)19(13-16-5-3-4-6-16)17-7-9-18(10-8-17)28(2,26)27/h7-12,14-16,19,24H,3-6,13H2,1-2H3.
What are the key properties of 4-[5-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-1H-pyrrol-2-yl]-1-methylimidazole?
4-[5-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-1H-pyrrol-2-yl]-1-methylimidazole has a molecular weight of 397.54 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-1H-pyrrol-2-yl]-1-methylimidazole is sourced from PubChem (CID 59331505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).