4-[2-[(E)-[1-[2-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid

C24H20N4O5 — CID 6525850

IUPAC4-[2-[(E)-[1-[2-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid
SMILESCc1cccc(NC(=O)CN2C(=O)N/C(=C/c3cccn3-c3ccc(C(=O)O)cc3)C2=O)c1
InChIInChI=1S/C24H20N4O5/c1-15-4-2-5-17(12-15)25-21(29)14-28-22(30)20(26-24(28)33)13-19-6-3-11-27(19)18-9-7-16(8-10-18)23(31)32/h2-13H,14H2,1H3,(H,25,29)(H,26,33)(H,31,32)/b20-13+
InChIKeyAIPXNIAMQAKLQH-DEDYPNTBSA-N
MW444.45 g/mol
LogP3.02
Rot. Bonds6

About 4-[2-[(E)-[1-[2-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid

4-[2-[(E)-[1-[2-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid (PubChem CID 6525850) has the molecular formula C24H20N4O5 and a molecular weight of 444.45 g/mol. Its IUPAC name is 4-[2-[(E)-[1-[2-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(E)-[1-[2-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid
PubChem CID6525850
Molecular FormulaC24H20N4O5
Molecular Weight444.45 g/mol
Exact Mass444.14
IUPAC Name4-[2-[(E)-[1-[2-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid
SMILESCc1cccc(NC(=O)CN2C(=O)N/C(=C/c3cccn3-c3ccc(C(=O)O)cc3)C2=O)c1
InChIInChI=1S/C24H20N4O5/c1-15-4-2-5-17(12-15)25-21(29)14-28-22(30)20(26-24(28)33)13-19-6-3-11-27(19)18-9-7-16(8-10-18)23(31)32/h2-13H,14H2,1H3,(H,25,29)(H,26,33)(H,31,32)/b20-13+
InChIKeyAIPXNIAMQAKLQH-DEDYPNTBSA-N
XLogP3.02
TPSA120.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-[(E)-[1-[2-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-methylphenyl)-2-[(4E)-4-[[1-(2-methylphenyl)pyrrol-2-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 126110470
2-[4-[[1-(2,4-dimethylphenyl)pyrrol-2-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 5012476
2-[(4Z)-4-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-phenylacetamide
CID 46499443
3-[2-[[3-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 1227996
2-[(4E)-2,5-dioxo-4-[[4-(trifluoromethyl)phenyl]methylidene]imidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 126108576
2-[(4Z)-2,5-dioxo-4-[(4-phenylphenyl)methylidene]imidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 16632657
N-(3-methylphenyl)-2-[(4E)-4-[(4-morpholin-4-ylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 7943296
N-(3-methylphenyl)-2-[4-[(4-morpholin-4-ylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 3372624
3-[2-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 21233830
4-methyl-3-[5-[(E)-[1-[2-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 126111574
2-[(4Z)-4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 6045074
2-[(4E)-4-[(4-iodophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 126112477

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(E)-[1-[2-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid?
The IUPAC name of 4-[2-[(E)-[1-[2-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid (CID 6525850) is 4-[2-[(E)-[1-[2-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 4-[2-[(E)-[1-[2-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid?
The canonical SMILES for 4-[2-[(E)-[1-[2-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid is Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3cccn3-c3ccc(C(=O)O)cc3)C2=O)c1.
What is the InChIKey of 4-[2-[(E)-[1-[2-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid?
The InChIKey is AIPXNIAMQAKLQH-DEDYPNTBSA-N. The full InChI is InChI=1S/C24H20N4O5/c1-15-4-2-5-17(12-15)25-21(29)14-28-22(30)20(26-24(28)33)13-19-6-3-11-27(19)18-9-7-16(8-10-18)23(31)32/h2-13H,14H2,1H3,(H,25,29)(H,26,33)(H,31,32)/b20-13+.
What are the key properties of 4-[2-[(E)-[1-[2-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid?
4-[2-[(E)-[1-[2-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid has a molecular weight of 444.45 g/mol, XLogP of 3.02, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(E)-[1-[2-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 6525850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).