1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole-3-carbaldehyde

C21H21NO5S — CID 4680215

IUPAC1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole-3-carbaldehyde
SMILESCOc1ccc(OC)c(-n2c(-c3ccc(S(C)(=O)=O)cc3)cc(C=O)c2C)c1
InChIInChI=1S/C21H21NO5S/c1-14-16(13-23)11-19(15-5-8-18(9-6-15)28(4,24)25)22(14)20-12-17(26-2)7-10-21(20)27-3/h5-13H,1-4H3
InChIKeyIBBLJZKNUODJQI-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.69
Rot. Bonds6

About 1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole-3-carbaldehyde

1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole-3-carbaldehyde (PubChem CID 4680215) has the molecular formula C21H21NO5S and a molecular weight of 399.47 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole-3-carbaldehyde.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole-3-carbaldehyde
PubChem CID4680215
Molecular FormulaC21H21NO5S
Molecular Weight399.47 g/mol
Exact Mass399.11
IUPAC Name1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole-3-carbaldehyde
SMILESCOc1ccc(OC)c(-n2c(-c3ccc(S(C)(=O)=O)cc3)cc(C=O)c2C)c1
InChIInChI=1S/C21H21NO5S/c1-14-16(13-23)11-19(15-5-8-18(9-6-15)28(4,24)25)22(14)20-12-17(26-2)7-10-21(20)27-3/h5-13H,1-4H3
InChIKeyIBBLJZKNUODJQI-UHFFFAOYSA-N
XLogP3.69
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-dimethoxyphenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 974665
Ethyl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-oxoacetate
CID 23635010
1-(2,5-dimethoxyphenyl)-2-methyl-5-[4-(methylsulfonyl)phenyl]-1H-pyrrole
CID 5210323
1-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2R)-2-fluoropropyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 58482981
1-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2S)-2-fluoropropyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 58483021
1-[2-(difluoromethoxy)-4-fluorophenyl]-5-(2-fluoropropyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 76800101
1-[1-[2-(Difluoromethoxy)-4-fluorophenyl]-5-(2-hydroxypropyl)-2-methylpyrrol-3-yl]-2-(4-methylsulfonylphenyl)ethanone
CID 91343750
1-[1-(2,5-Dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2,2,2-trifluoroethanone
CID 3325304
Propan-2-yl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-oxoacetate
CID 44818458
(5Z)-5-[[1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 57489722
2-[1-(4-Methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-oxoacetic acid
CID 69088842
5-[[1-(2,5-Dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 76542792

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole-3-carbaldehyde?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole-3-carbaldehyde (CID 4680215) is 1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole-3-carbaldehyde.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole-3-carbaldehyde?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole-3-carbaldehyde is COc1ccc(OC)c(-n2c(-c3ccc(S(C)(=O)=O)cc3)cc(C=O)c2C)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole-3-carbaldehyde?
The InChIKey is IBBLJZKNUODJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5S/c1-14-16(13-23)11-19(15-5-8-18(9-6-15)28(4,24)25)22(14)20-12-17(26-2)7-10-21(20)27-3/h5-13H,1-4H3.
What are the key properties of 1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole-3-carbaldehyde?
1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole-3-carbaldehyde has a molecular weight of 399.47 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole-3-carbaldehyde is sourced from PubChem (CID 4680215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).