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

C20H17N3O5 — CID 135338611

IUPAC5-[(Z)-[5-(2,5-dioxopyrrolidin-1-yl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(N4C(=O)CCC4=O)cc32)c(C)c1C(=O)O
InChIInChI=1S/C20H17N3O5/c1-9-15(21-10(2)18(9)20(27)28)8-13-12-7-11(3-4-14(12)22-19(13)26)23-16(24)5-6-17(23)25/h3-4,7-8,21H,5-6H2,1-2H3,(H,22,26)(H,27,28)/b13-8-
InChIKeyPEGICJDABSPOBZ-JYRVWZFOSA-N
MW379.37 g/mol
LogP2.48
Rot. Bonds3

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

5-[(Z)-[5-(2,5-dioxopyrrolidin-1-yl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (PubChem CID 135338611) has the molecular formula C20H17N3O5 and a molecular weight of 379.37 g/mol. Its IUPAC name is 5-[(Z)-[5-(2,5-dioxopyrrolidin-1-yl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(Z)-[5-(2,5-dioxopyrrolidin-1-yl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
PubChem CID135338611
Molecular FormulaC20H17N3O5
Molecular Weight379.37 g/mol
Exact Mass379.12
IUPAC Name5-[(Z)-[5-(2,5-dioxopyrrolidin-1-yl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(N4C(=O)CCC4=O)cc32)c(C)c1C(=O)O
InChIInChI=1S/C20H17N3O5/c1-9-15(21-10(2)18(9)20(27)28)8-13-12-7-11(3-4-14(12)22-19(13)26)23-16(24)5-6-17(23)25/h3-4,7-8,21H,5-6H2,1-2H3,(H,22,26)(H,27,28)/b13-8-
InChIKeyPEGICJDABSPOBZ-JYRVWZFOSA-N
XLogP2.48
TPSA119.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-(2-pyrrolidin-1-ylethylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid
CID 123450026
5-[[6-(benzoylcarbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
CID 123598424
N',N'-diethylethane-1,2-diamine;5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
CID 161332695
5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[1-(6-methyl-3-pyridinyl)piperidin-4-yl]-1H-pyrrole-3-carboxamide
CID 59215923
2,4-dimethyl-5-[[2-oxo-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
CID 74407581
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-[(Z)-[2-oxo-5-(pyridin-3-ylsulfamoyl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
CID 68792717
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
ethyl 5-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 57131850
2,4-dimethyl-5-[(Z)-[2-oxo-6-[[4-(trifluoromethyl)benzoyl]carbamoylamino]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
CID 71815637

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-[5-(2,5-dioxopyrrolidin-1-yl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 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) is 5-[(Z)-[5-(2,5-dioxopyrrolidin-1-yl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-[(Z)-[5-(2,5-dioxopyrrolidin-1-yl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 5-[(Z)-[5-(2,5-dioxopyrrolidin-1-yl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(N4C(=O)CCC4=O)cc32)c(C)c1C(=O)O.
What is the InChIKey of 5-[(Z)-[5-(2,5-dioxopyrrolidin-1-yl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid?
The InChIKey is PEGICJDABSPOBZ-JYRVWZFOSA-N. The full InChI is InChI=1S/C20H17N3O5/c1-9-15(21-10(2)18(9)20(27)28)8-13-12-7-11(3-4-14(12)22-19(13)26)23-16(24)5-6-17(23)25/h3-4,7-8,21H,5-6H2,1-2H3,(H,22,26)(H,27,28)/b13-8-.
What are the key properties of 5-[(Z)-[5-(2,5-dioxopyrrolidin-1-yl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid?
5-[(Z)-[5-(2,5-dioxopyrrolidin-1-yl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid has a molecular weight of 379.37 g/mol, XLogP of 2.48, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-[5-(2,5-dioxopyrrolidin-1-yl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 135338611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).