5-[[3-[[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid

C25H18FN3O5 — CID 4315500

IUPAC5-[[3-[[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(Cn2cc(C=C3NC(=O)N(Cc4ccccc4F)C3=O)c3ccccc32)o1
InChIInChI=1S/C25H18FN3O5/c26-19-7-3-1-5-15(19)13-29-23(30)20(27-25(29)33)11-16-12-28(21-8-4-2-6-18(16)21)14-17-9-10-22(34-17)24(31)32/h1-12H,13-14H2,(H,27,33)(H,31,32)
InChIKeyFBMFBAUSPPBZHQ-UHFFFAOYSA-N
MW459.43 g/mol
LogP4.21
Rot. Bonds6

About 5-[[3-[[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid

5-[[3-[[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid (PubChem CID 4315500) has the molecular formula C25H18FN3O5 and a molecular weight of 459.43 g/mol. Its IUPAC name is 5-[[3-[[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[3-[[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid
PubChem CID4315500
Molecular FormulaC25H18FN3O5
Molecular Weight459.43 g/mol
Exact Mass459.12
IUPAC Name5-[[3-[[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(Cn2cc(C=C3NC(=O)N(Cc4ccccc4F)C3=O)c3ccccc32)o1
InChIInChI=1S/C25H18FN3O5/c26-19-7-3-1-5-15(19)13-29-23(30)20(27-25(29)33)11-16-12-28(21-8-4-2-6-18(16)21)14-17-9-10-22(34-17)24(31)32/h1-12H,13-14H2,(H,27,33)(H,31,32)
InChIKeyFBMFBAUSPPBZHQ-UHFFFAOYSA-N
XLogP4.21
TPSA104.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 54.21
H-Bond Donors ≤ 52
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

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-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]imidazolidine-2,4-dione
CID 1306478
(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
(5E)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 44713929
methyl 2-[3-[(Z)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetate
CID 1005307
(5E)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126258604
5-[[3-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]methyl]furan-2-carboxylic acid
CID 3912807
1-benzyl-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4561290
2-[4-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
CID 5079573
(5E)-3-benzyl-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]imidazolidine-2,4-dione
CID 126244564
5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-ethylimidazolidine-2,4-dione
CID 3906017

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[3-[[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid (CID 4315500) is 5-[[3-[[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[3-[[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[3-[[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid is O=C(O)c1ccc(Cn2cc(C=C3NC(=O)N(Cc4ccccc4F)C3=O)c3ccccc32)o1.
What is the InChIKey of 5-[[3-[[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid?
The InChIKey is FBMFBAUSPPBZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN3O5/c26-19-7-3-1-5-15(19)13-29-23(30)20(27-25(29)33)11-16-12-28(21-8-4-2-6-18(16)21)14-17-9-10-22(34-17)24(31)32/h1-12H,13-14H2,(H,27,33)(H,31,32).
What are the key properties of 5-[[3-[[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid?
5-[[3-[[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid has a molecular weight of 459.43 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 4315500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).