2-[3-[[1-[2-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetic acid

C23H20N4O5 — CID 3620946

IUPAC2-[3-[[1-[2-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetic acid
SMILESCc1cccc(NC(=O)CN2C(=O)NC(=Cc3cn(CC(=O)O)c4ccccc34)C2=O)c1
InChIInChI=1S/C23H20N4O5/c1-14-5-4-6-16(9-14)24-20(28)12-27-22(31)18(25-23(27)32)10-15-11-26(13-21(29)30)19-8-3-2-7-17(15)19/h2-11H,12-13H2,1H3,(H,24,28)(H,25,32)(H,29,30)
InChIKeyHNZRHIJWPXRCCK-UHFFFAOYSA-N
MW432.44 g/mol
LogP2.57
Rot. Bonds6

About 2-[3-[[1-[2-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetic acid

2-[3-[[1-[2-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetic acid (PubChem CID 3620946) has the molecular formula C23H20N4O5 and a molecular weight of 432.44 g/mol. Its IUPAC name is 2-[3-[[1-[2-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[1-[2-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetic acid
PubChem CID3620946
Molecular FormulaC23H20N4O5
Molecular Weight432.44 g/mol
Exact Mass432.14
IUPAC Name2-[3-[[1-[2-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetic acid
SMILESCc1cccc(NC(=O)CN2C(=O)NC(=Cc3cn(CC(=O)O)c4ccccc34)C2=O)c1
InChIInChI=1S/C23H20N4O5/c1-14-5-4-6-16(9-14)24-20(28)12-27-22(31)18(25-23(27)32)10-15-11-26(13-21(29)30)19-8-3-2-7-17(15)19/h2-11H,12-13H2,1H3,(H,24,28)(H,25,32)(H,29,30)
InChIKeyHNZRHIJWPXRCCK-UHFFFAOYSA-N
XLogP2.57
TPSA120.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 52.57
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'}

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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-(cyanomethyl)indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 73372484
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-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetic acid
CID 126235514
2-[3-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetic acid
CID 126207203
2-[3-[(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(4-methylphenyl)acetamide
CID 3505703
2-[(4Z)-2,5-dioxo-4-[(4-phenylphenyl)methylidene]imidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 16632657
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-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 4097779
2-[4-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
CID 5079573
2-[(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
CID 126366851

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-[2-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[3-[[1-[2-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetic acid (CID 3620946) is 2-[3-[[1-[2-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[[1-[2-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[[1-[2-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetic acid is Cc1cccc(NC(=O)CN2C(=O)NC(=Cc3cn(CC(=O)O)c4ccccc34)C2=O)c1.
What is the InChIKey of 2-[3-[[1-[2-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetic acid?
The InChIKey is HNZRHIJWPXRCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O5/c1-14-5-4-6-16(9-14)24-20(28)12-27-22(31)18(25-23(27)32)10-15-11-26(13-21(29)30)19-8-3-2-7-17(15)19/h2-11H,12-13H2,1H3,(H,24,28)(H,25,32)(H,29,30).
What are the key properties of 2-[3-[[1-[2-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetic acid?
2-[3-[[1-[2-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetic acid has a molecular weight of 432.44 g/mol, XLogP of 2.57, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1-[2-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetic acid is sourced from PubChem (CID 3620946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).