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

C22H17FN4O5 — CID 126207203

IUPAC2-[3-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c2ccccc21
InChIInChI=1S/C22H17FN4O5/c23-15-6-2-3-7-16(15)24-19(28)11-27-21(31)17(25-22(27)32)9-13-10-26(12-20(29)30)18-8-4-1-5-14(13)18/h1-10H,11-12H2,(H,24,28)(H,25,32)(H,29,30)/b17-9+
InChIKeyKYZJVXYARJZMQP-RQZCQDPDSA-N
MW436.40 g/mol
LogP2.40
Rot. Bonds6

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

2-[3-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetic acid (PubChem CID 126207203) has the molecular formula C22H17FN4O5 and a molecular weight of 436.40 g/mol. Its IUPAC name is 2-[3-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetic acid
PubChem CID126207203
Molecular FormulaC22H17FN4O5
Molecular Weight436.40 g/mol
Exact Mass436.12
IUPAC Name2-[3-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c2ccccc21
InChIInChI=1S/C22H17FN4O5/c23-15-6-2-3-7-16(15)24-19(28)11-27-21(31)17(25-22(27)32)9-13-10-26(12-20(29)30)18-8-4-1-5-14(13)18/h1-10H,11-12H2,(H,24,28)(H,25,32)(H,29,30)/b17-9+
InChIKeyKYZJVXYARJZMQP-RQZCQDPDSA-N
XLogP2.40
TPSA120.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.40
LogP ≤ 52.40
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-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetic acid
CID 126235514
2-[(4E)-4-[[1-[(2R)-butan-2-yl]indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide
CID 126206163
2-[3-[[1-[2-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetic acid
CID 3620946
2-[(4E)-4-[[1-(cyanomethyl)indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide
CID 126244969
2-[(4E)-4-(anthracen-9-ylmethylidene)-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide
CID 126223490
2-[4-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
CID 5079573
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-[(4E)-4-[(4-ethoxynaphthalen-1-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide
CID 126208081
2-[3-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]indol-1-yl]-N-(2-fluorophenyl)acetamide
CID 5000096
2-[(4E)-4-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
CID 6519870
methyl 2-[3-[(Z)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetate
CID 1005307
2-[(4E)-4-[(4-bromothiophen-2-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide
CID 126218386

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[3-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetic acid (CID 126207203) is 2-[3-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetic acid is O=C(O)Cn1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c2ccccc21.
What is the InChIKey of 2-[3-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetic acid?
The InChIKey is KYZJVXYARJZMQP-RQZCQDPDSA-N. The full InChI is InChI=1S/C22H17FN4O5/c23-15-6-2-3-7-16(15)24-19(28)11-27-21(31)17(25-22(27)32)9-13-10-26(12-20(29)30)18-8-4-1-5-14(13)18/h1-10H,11-12H2,(H,24,28)(H,25,32)(H,29,30)/b17-9+.
What are the key properties of 2-[3-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetic acid?
2-[3-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetic acid has a molecular weight of 436.40 g/mol, XLogP of 2.40, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetic acid is sourced from PubChem (CID 126207203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).