methyl 4-[(3E)-1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[hydroxy(pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate

C28H22FN3O5 — CID 73336090

IUPACmethyl 4-[(3E)-1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[hydroxy(pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2/C(=C(\O)c3cccnc3)C(=O)C(=O)N2CCc2c[nH]c3cc(F)ccc23)cc1
InChIInChI=1S/C28H22FN3O5/c1-37-28(36)17-6-4-16(5-7-17)24-23(25(33)19-3-2-11-30-14-19)26(34)27(35)32(24)12-10-18-15-31-22-13-20(29)8-9-21(18)22/h2-9,11,13-15,24,31,33H,10,12H2,1H3/b25-23+
InChIKeyPGYCQEQJFCEHNB-WJTDDFOZSA-N
MW499.50 g/mol
LogP4.15
Rot. Bonds6

About methyl 4-[(3E)-1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[hydroxy(pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate

methyl 4-[(3E)-1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[hydroxy(pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate (PubChem CID 73336090) has the molecular formula C28H22FN3O5 and a molecular weight of 499.50 g/mol. Its IUPAC name is methyl 4-[(3E)-1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[hydroxy(pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3E)-1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[hydroxy(pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
PubChem CID73336090
Molecular FormulaC28H22FN3O5
Molecular Weight499.50 g/mol
Exact Mass499.15
IUPAC Namemethyl 4-[(3E)-1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[hydroxy(pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2/C(=C(\O)c3cccnc3)C(=O)C(=O)N2CCc2c[nH]c3cc(F)ccc23)cc1
InChIInChI=1S/C28H22FN3O5/c1-37-28(36)17-6-4-16(5-7-17)24-23(25(33)19-3-2-11-30-14-19)26(34)27(35)32(24)12-10-18-15-31-22-13-20(29)8-9-21(18)22/h2-9,11,13-15,24,31,33H,10,12H2,1H3/b25-23+
InChIKeyPGYCQEQJFCEHNB-WJTDDFOZSA-N
XLogP4.15
TPSA112.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.50
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3E)-1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[hydroxy(pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?
The IUPAC name of methyl 4-[(3E)-1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[hydroxy(pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate (CID 73336090) is methyl 4-[(3E)-1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[hydroxy(pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(3E)-1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[hydroxy(pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?
The canonical SMILES for methyl 4-[(3E)-1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[hydroxy(pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate is COC(=O)c1ccc(C2/C(=C(\O)c3cccnc3)C(=O)C(=O)N2CCc2c[nH]c3cc(F)ccc23)cc1.
What is the InChIKey of methyl 4-[(3E)-1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[hydroxy(pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?
The InChIKey is PGYCQEQJFCEHNB-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H22FN3O5/c1-37-28(36)17-6-4-16(5-7-17)24-23(25(33)19-3-2-11-30-14-19)26(34)27(35)32(24)12-10-18-15-31-22-13-20(29)8-9-21(18)22/h2-9,11,13-15,24,31,33H,10,12H2,1H3/b25-23+.
What are the key properties of methyl 4-[(3E)-1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[hydroxy(pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?
methyl 4-[(3E)-1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[hydroxy(pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate has a molecular weight of 499.50 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3E)-1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[hydroxy(pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate is sourced from PubChem (CID 73336090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).