2,4-dimethyl-5-[(Z)-[2-oxo-5-(pyridin-3-ylsulfamoyl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid

C21H18N4O5S — CID 68792717

IUPAC2,4-dimethyl-5-[(Z)-[2-oxo-5-(pyridin-3-ylsulfamoyl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Nc4cccnc4)cc32)c(C)c1C(=O)O
InChIInChI=1S/C21H18N4O5S/c1-11-18(23-12(2)19(11)21(27)28)9-16-15-8-14(5-6-17(15)24-20(16)26)31(29,30)25-13-4-3-7-22-10-13/h3-10,23,25H,1-2H3,(H,24,26)(H,27,28)/b16-9-
InChIKeyCPZZCJQUVPUGGO-SXGWCWSVSA-N
MW438.47 g/mol
LogP3.02
Rot. Bonds5

About 2,4-dimethyl-5-[(Z)-[2-oxo-5-(pyridin-3-ylsulfamoyl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid

2,4-dimethyl-5-[(Z)-[2-oxo-5-(pyridin-3-ylsulfamoyl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid (PubChem CID 68792717) has the molecular formula C21H18N4O5S and a molecular weight of 438.47 g/mol. Its IUPAC name is 2,4-dimethyl-5-[(Z)-[2-oxo-5-(pyridin-3-ylsulfamoyl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2,4-dimethyl-5-[(Z)-[2-oxo-5-(pyridin-3-ylsulfamoyl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
PubChem CID68792717
Molecular FormulaC21H18N4O5S
Molecular Weight438.47 g/mol
Exact Mass438.10
IUPAC Name2,4-dimethyl-5-[(Z)-[2-oxo-5-(pyridin-3-ylsulfamoyl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Nc4cccnc4)cc32)c(C)c1C(=O)O
InChIInChI=1S/C21H18N4O5S/c1-11-18(23-12(2)19(11)21(27)28)9-16-15-8-14(5-6-17(15)24-20(16)26)31(29,30)25-13-4-3-7-22-10-13/h3-10,23,25H,1-2H3,(H,24,26)(H,27,28)/b16-9-
InChIKeyCPZZCJQUVPUGGO-SXGWCWSVSA-N
XLogP3.02
TPSA141.25 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E)-N-(3-methylphenyl)-2-oxo-3-(pyridin-3-ylmethylidene)-1H-indole-5-sulfonamide
CID 25182217
N-hydroxy-2,4-dimethyl-5-[(E)-[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide
CID 25181823
2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
CID 25225333
2,4-dimethyl-5-[(2-oxo-5-phenyl-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylic acid
CID 68789954
3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide
CID 163900307
5-[(Z)-[5-(2,5-dioxopyrrolidin-1-yl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
CID 135338611
(3Z)-3-[[3,5-dimethyl-4-(1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carbonyl)-1H-pyrrol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide
CID 89027682
2,4-dimethyl-5-[(Z)-(2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-pyrrole-3-carboxylic acid
CID 74789579
2,4-dimethyl-5-[(2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-pyrrole-3-carboxylic acid
CID 171145384
5-[[6-(benzoylcarbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
CID 123598424
5-[(Z)-[5-[(3-chlorocyclohexa-2,4-dien-1-yl)sulfamoyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
CID 59997444
5-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrrole-3-carboxamide
CID 72509317

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-[(Z)-[2-oxo-5-(pyridin-3-ylsulfamoyl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 2,4-dimethyl-5-[(Z)-[2-oxo-5-(pyridin-3-ylsulfamoyl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid (CID 68792717) is 2,4-dimethyl-5-[(Z)-[2-oxo-5-(pyridin-3-ylsulfamoyl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 2,4-dimethyl-5-[(Z)-[2-oxo-5-(pyridin-3-ylsulfamoyl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 2,4-dimethyl-5-[(Z)-[2-oxo-5-(pyridin-3-ylsulfamoyl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Nc4cccnc4)cc32)c(C)c1C(=O)O.
What is the InChIKey of 2,4-dimethyl-5-[(Z)-[2-oxo-5-(pyridin-3-ylsulfamoyl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid?
The InChIKey is CPZZCJQUVPUGGO-SXGWCWSVSA-N. The full InChI is InChI=1S/C21H18N4O5S/c1-11-18(23-12(2)19(11)21(27)28)9-16-15-8-14(5-6-17(15)24-20(16)26)31(29,30)25-13-4-3-7-22-10-13/h3-10,23,25H,1-2H3,(H,24,26)(H,27,28)/b16-9-.
What are the key properties of 2,4-dimethyl-5-[(Z)-[2-oxo-5-(pyridin-3-ylsulfamoyl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid?
2,4-dimethyl-5-[(Z)-[2-oxo-5-(pyridin-3-ylsulfamoyl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid has a molecular weight of 438.47 g/mol, XLogP of 3.02, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-[(Z)-[2-oxo-5-(pyridin-3-ylsulfamoyl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 68792717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).