methyl 2-[3-[(Z)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetate

C22H18FN3O4 — CID 1005307

IUPACmethyl 2-[3-[(Z)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetate
SMILESCOC(=O)Cn1cc(/C=C2\NC(=O)N(Cc3ccccc3F)C2=O)c2ccccc21
InChIInChI=1S/C22H18FN3O4/c1-30-20(27)13-25-11-15(16-7-3-5-9-19(16)25)10-18-21(28)26(22(29)24-18)12-14-6-2-4-8-17(14)23/h2-11H,12-13H2,1H3,(H,24,29)/b18-10-
InChIKeyVLZKMQDPLIGHKU-ZDLGFXPLSA-N
MW407.40 g/mol
LogP3.05
Rot. Bonds5

About methyl 2-[3-[(Z)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetate

methyl 2-[3-[(Z)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetate (PubChem CID 1005307) has the molecular formula C22H18FN3O4 and a molecular weight of 407.40 g/mol. Its IUPAC name is methyl 2-[3-[(Z)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[(Z)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetate
PubChem CID1005307
Molecular FormulaC22H18FN3O4
Molecular Weight407.40 g/mol
Exact Mass407.13
IUPAC Namemethyl 2-[3-[(Z)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetate
SMILESCOC(=O)Cn1cc(/C=C2\NC(=O)N(Cc3ccccc3F)C2=O)c2ccccc21
InChIInChI=1S/C22H18FN3O4/c1-30-20(27)13-25-11-15(16-7-3-5-9-19(16)25)10-18-21(28)26(22(29)24-18)12-14-6-2-4-8-17(14)23/h2-11H,12-13H2,1H3,(H,24,29)/b18-10-
InChIKeyVLZKMQDPLIGHKU-ZDLGFXPLSA-N
XLogP3.05
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[3-[(Z)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetate with MolForge

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Related Compounds

(5E)-3-[(2-fluorophenyl)methyl]-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]imidazolidine-2,4-dione
CID 1306478
methyl 5-[[(4Z)-4-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 6281448
(5E)-3-[(2-fluorophenyl)methyl]-5-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]imidazolidine-2,4-dione
CID 44713923
(5Z)-3-[(2-fluorophenyl)methyl]-5-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]imidazolidine-2,4-dione
CID 6267756
methyl 2-[3-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]indol-1-yl]acetate
CID 126196064
(5E)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 44713929
methyl 2-[4-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
CID 4032992
2-[4-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
CID 5079573
5-[[3-[[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid
CID 4315500
(5E)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126258604
methyl 2-[3-[(Z)-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]acetate
CID 44714358
methyl 2-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]indol-1-yl]acetate
CID 6182984

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(Z)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetate?
The IUPAC name of methyl 2-[3-[(Z)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetate (CID 1005307) is methyl 2-[3-[(Z)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-[(Z)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetate?
The canonical SMILES for methyl 2-[3-[(Z)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetate is COC(=O)Cn1cc(/C=C2\NC(=O)N(Cc3ccccc3F)C2=O)c2ccccc21.
What is the InChIKey of methyl 2-[3-[(Z)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetate?
The InChIKey is VLZKMQDPLIGHKU-ZDLGFXPLSA-N. The full InChI is InChI=1S/C22H18FN3O4/c1-30-20(27)13-25-11-15(16-7-3-5-9-19(16)25)10-18-21(28)26(22(29)24-18)12-14-6-2-4-8-17(14)23/h2-11H,12-13H2,1H3,(H,24,29)/b18-10-.
What are the key properties of methyl 2-[3-[(Z)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetate?
methyl 2-[3-[(Z)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetate has a molecular weight of 407.40 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(Z)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetate is sourced from PubChem (CID 1005307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).