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

C28H23N3O5 — CID 73335891

IUPACmethyl 4-[(3E)-3-[hydroxy(pyridin-4-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2CCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C28H23N3O5/c1-36-28(35)19-8-6-17(7-9-19)24-23(25(32)18-10-13-29-14-11-18)26(33)27(34)31(24)15-12-20-16-30-22-5-3-2-4-21(20)22/h2-11,13-14,16,24,30,32H,12,15H2,1H3/b25-23+
InChIKeyRJDGJPXYGCGVBJ-WJTDDFOZSA-N
MW481.51 g/mol
LogP4.01
Rot. Bonds6

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

methyl 4-[(3E)-3-[hydroxy(pyridin-4-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate (PubChem CID 73335891) has the molecular formula C28H23N3O5 and a molecular weight of 481.51 g/mol. Its IUPAC name is methyl 4-[(3E)-3-[hydroxy(pyridin-4-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3E)-3-[hydroxy(pyridin-4-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
PubChem CID73335891
Molecular FormulaC28H23N3O5
Molecular Weight481.51 g/mol
Exact Mass481.16
IUPAC Namemethyl 4-[(3E)-3-[hydroxy(pyridin-4-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2CCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C28H23N3O5/c1-36-28(35)19-8-6-17(7-9-19)24-23(25(32)18-10-13-29-14-11-18)26(33)27(34)31(24)15-12-20-16-30-22-5-3-2-4-21(20)22/h2-11,13-14,16,24,30,32H,12,15H2,1H3/b25-23+
InChIKeyRJDGJPXYGCGVBJ-WJTDDFOZSA-N
XLogP4.01
TPSA112.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 54.01
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)-3-[hydroxy(pyridin-4-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate?
The IUPAC name of methyl 4-[(3E)-3-[hydroxy(pyridin-4-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate (CID 73335891) is methyl 4-[(3E)-3-[hydroxy(pyridin-4-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(3E)-3-[hydroxy(pyridin-4-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate?
The canonical SMILES for methyl 4-[(3E)-3-[hydroxy(pyridin-4-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate is COC(=O)c1ccc(C2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2CCc2c[nH]c3ccccc23)cc1.
What is the InChIKey of methyl 4-[(3E)-3-[hydroxy(pyridin-4-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate?
The InChIKey is RJDGJPXYGCGVBJ-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H23N3O5/c1-36-28(35)19-8-6-17(7-9-19)24-23(25(32)18-10-13-29-14-11-18)26(33)27(34)31(24)15-12-20-16-30-22-5-3-2-4-21(20)22/h2-11,13-14,16,24,30,32H,12,15H2,1H3/b25-23+.
What are the key properties of methyl 4-[(3E)-3-[hydroxy(pyridin-4-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate?
methyl 4-[(3E)-3-[hydroxy(pyridin-4-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate has a molecular weight of 481.51 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3E)-3-[hydroxy(pyridin-4-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate is sourced from PubChem (CID 73335891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).