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

C28H23N3O5 — CID 131743103

IUPACmethyl 4-[3-[hydroxy(pyridin-4-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(=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
InChIKeyRJDGJPXYGCGVBJ-UHFFFAOYSA-N
MW481.51 g/mol
LogP4.01
Rot. Bonds6

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

methyl 4-[3-[hydroxy(pyridin-4-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate (PubChem CID 131743103) has the molecular formula C28H23N3O5 and a molecular weight of 481.51 g/mol. Its IUPAC name is methyl 4-[3-[hydroxy(pyridin-4-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[hydroxy(pyridin-4-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
PubChem CID131743103
Molecular FormulaC28H23N3O5
Molecular Weight481.51 g/mol
Exact Mass481.16
IUPAC Namemethyl 4-[3-[hydroxy(pyridin-4-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(=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
InChIKeyRJDGJPXYGCGVBJ-UHFFFAOYSA-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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Related Compounds

CID 656665
CID 656665
CID 135423438
CID 135423438
CID 656664
CID 656664
CID 9818540
CID 9818540
CID 5595
CID 5595
CID 2176047
CID 2176047
CID 10199314
CID 10199314
CID 5327687
CID 5327687
CID 56589667
CID 56589667
CID 10852772
CID 10852772
CID 53318069
CID 53318069
CID 90466447
CID 90466447

Frequently Asked Questions

What is the IUPAC name of methyl 4-[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-[3-[hydroxy(pyridin-4-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate (CID 131743103) is methyl 4-[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-[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-[3-[hydroxy(pyridin-4-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate is COC(=O)c1ccc(C2C(=C(O)c3ccncc3)C(=O)C(=O)N2CCc2c[nH]c3ccccc23)cc1.
What is the InChIKey of methyl 4-[3-[hydroxy(pyridin-4-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate?
The InChIKey is RJDGJPXYGCGVBJ-UHFFFAOYSA-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.
What are the key properties of methyl 4-[3-[hydroxy(pyridin-4-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate?
methyl 4-[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-[3-[hydroxy(pyridin-4-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate is sourced from PubChem (CID 131743103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).