2-[3-[(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(4-methylphenyl)acetamide

C24H22N4O3 — CID 3505703

IUPAC2-[3-[(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(4-methylphenyl)acetamide
SMILESC=CCN1C(=O)NC(=Cc2cn(CC(=O)Nc3ccc(C)cc3)c3ccccc23)C1=O
InChIInChI=1S/C24H22N4O3/c1-3-12-28-23(30)20(26-24(28)31)13-17-14-27(21-7-5-4-6-19(17)21)15-22(29)25-18-10-8-16(2)9-11-18/h3-11,13-14H,1,12,15H2,2H3,(H,25,29)(H,26,31)
InChIKeyNMFROTAIPGEGOH-UHFFFAOYSA-N
MW414.47 g/mol
LogP3.67
Rot. Bonds6

About 2-[3-[(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(4-methylphenyl)acetamide

2-[3-[(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(4-methylphenyl)acetamide (PubChem CID 3505703) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is 2-[3-[(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-[(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(4-methylphenyl)acetamide
PubChem CID3505703
Molecular FormulaC24H22N4O3
Molecular Weight414.47 g/mol
Exact Mass414.17
IUPAC Name2-[3-[(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(4-methylphenyl)acetamide
SMILESC=CCN1C(=O)NC(=Cc2cn(CC(=O)Nc3ccc(C)cc3)c3ccccc23)C1=O
InChIInChI=1S/C24H22N4O3/c1-3-12-28-23(30)20(26-24(28)31)13-17-14-27(21-7-5-4-6-19(17)21)15-22(29)25-18-10-8-16(2)9-11-18/h3-11,13-14H,1,12,15H2,2H3,(H,25,29)(H,26,31)
InChIKeyNMFROTAIPGEGOH-UHFFFAOYSA-N
XLogP3.67
TPSA83.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(Z)-[1-[2-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]-N-(3-methylphenyl)acetamide
CID 22306749
2-[4-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
CID 3389847
2-[(4E)-4-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
CID 6519870
2-[4-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
CID 5079573
2-[3-[[1-[2-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetic acid
CID 3620946
N-(4-methylphenyl)-2-[(4Z)-4-[(2-methylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 19256101
2-[3-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetic acid
CID 126235514
2-[4-[[1-(cyanomethyl)indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 73372484
2-[3-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]indol-1-yl]-N-phenylacetamide
CID 2266112
2-[3-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetic acid
CID 126207203
N-(3-methylphenyl)-2-[(4E)-4-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 44713993
2-[3-[(E)-(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N-phenylacetamide
CID 126396978

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[3-[(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(4-methylphenyl)acetamide (CID 3505703) is 2-[3-[(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[3-[(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[3-[(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(4-methylphenyl)acetamide is C=CCN1C(=O)NC(=Cc2cn(CC(=O)Nc3ccc(C)cc3)c3ccccc23)C1=O.
What is the InChIKey of 2-[3-[(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(4-methylphenyl)acetamide?
The InChIKey is NMFROTAIPGEGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3/c1-3-12-28-23(30)20(26-24(28)31)13-17-14-27(21-7-5-4-6-19(17)21)15-22(29)25-18-10-8-16(2)9-11-18/h3-11,13-14H,1,12,15H2,2H3,(H,25,29)(H,26,31).
What are the key properties of 2-[3-[(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(4-methylphenyl)acetamide?
2-[3-[(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 414.47 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 3505703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).