[2-[3-(3-amino-2,3-dioxopropyl)-1-benzyl-2-ethylindol-4-yl]oxyacetyl] pyridine-3-carboxylate

C28H25N3O6 — CID 123869341

IUPAC[2-[3-(3-amino-2,3-dioxopropyl)-1-benzyl-2-ethylindol-4-yl]oxyacetyl] pyridine-3-carboxylate
SMILESCCc1c(CC(=O)C(N)=O)c2c(OCC(=O)OC(=O)c3cccnc3)cccc2n1Cc1ccccc1
InChIInChI=1S/C28H25N3O6/c1-2-21-20(14-23(32)27(29)34)26-22(31(21)16-18-8-4-3-5-9-18)11-6-12-24(26)36-17-25(33)37-28(35)19-10-7-13-30-15-19/h3-13,15H,2,14,16-17H2,1H3,(H2,29,34)
InChIKeyVSXPXVULTVRDDF-UHFFFAOYSA-N
MW499.52 g/mol
LogP3.01
Rot. Bonds10

About [2-[3-(3-amino-2,3-dioxopropyl)-1-benzyl-2-ethylindol-4-yl]oxyacetyl] pyridine-3-carboxylate

[2-[3-(3-amino-2,3-dioxopropyl)-1-benzyl-2-ethylindol-4-yl]oxyacetyl] pyridine-3-carboxylate (PubChem CID 123869341) has the molecular formula C28H25N3O6 and a molecular weight of 499.52 g/mol. Its IUPAC name is [2-[3-(3-amino-2,3-dioxopropyl)-1-benzyl-2-ethylindol-4-yl]oxyacetyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[3-(3-amino-2,3-dioxopropyl)-1-benzyl-2-ethylindol-4-yl]oxyacetyl] pyridine-3-carboxylate
PubChem CID123869341
Molecular FormulaC28H25N3O6
Molecular Weight499.52 g/mol
Exact Mass499.17
IUPAC Name[2-[3-(3-amino-2,3-dioxopropyl)-1-benzyl-2-ethylindol-4-yl]oxyacetyl] pyridine-3-carboxylate
SMILESCCc1c(CC(=O)C(N)=O)c2c(OCC(=O)OC(=O)c3cccnc3)cccc2n1Cc1ccccc1
InChIInChI=1S/C28H25N3O6/c1-2-21-20(14-23(32)27(29)34)26-22(31(21)16-18-8-4-3-5-9-18)11-6-12-24(26)36-17-25(33)37-28(35)19-10-7-13-30-15-19/h3-13,15H,2,14,16-17H2,1H3,(H2,29,34)
InChIKeyVSXPXVULTVRDDF-UHFFFAOYSA-N
XLogP3.01
TPSA130.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.52
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-4-yl] acetate
CID 67727148
2-[1-benzyl-2-ethyl-4-(2-oxopropoxy)indol-3-yl]-2-oxoacetamide
CID 20592741
ethyl 2-(9-benzyl-5-carbamoylcarbazol-4-yl)oxyacetate
CID 10135735
2-[1-benzyl-3-(C-carbamoyl-N-hydroxycarbonimidoyl)-2-ethylindol-4-yl]oxyacetic acid;2-[1-benzyl-3-[(Z)-C-carbamoyl-N-methoxycarbonimidoyl]-2-ethylindol-4-yl]oxyacetic acid
CID 172923558
2-[1-benzyl-2-ethyl-4-(2-nitroso-2-oxoethoxy)pyrrolo[3,2-c]pyridin-3-yl]-2-oxoacetamide
CID 89359022
methyl 2-[[2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyacetyl]amino]-3-methylpentanoate
CID 18008135
2-(1-benzyl-2-ethyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetic acid;ethyl 2-(1-benzyl-2-ethyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetate
CID 161457941
2-morpholin-4-ylethyl 2-[1-[(3-chlorophenyl)methyl]-2-ethyl-3-oxamoylindol-4-yl]oxyacetate
CID 91259942
methyl 2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxy-2-methylpropanoate
CID 10835989
2-(1-benzyl-2-ethyl-4-hydroxyindol-3-yl)-2-oxoacetamide;methyl acetate
CID 174596485
tert-butyl 2-[2-methyl-3-oxamoyl-1-[(4-phenylphenyl)methyl]indol-4-yl]oxyacetate
CID 58895980
methyl 2-[1-[dideuterio(phenyl)methyl]-3-oxamoyl-2-(2,2,2-trideuterioethyl)indol-4-yl]oxyacetate
CID 56925221

Frequently Asked Questions

What is the IUPAC name of [2-[3-(3-amino-2,3-dioxopropyl)-1-benzyl-2-ethylindol-4-yl]oxyacetyl] pyridine-3-carboxylate?
The IUPAC name of [2-[3-(3-amino-2,3-dioxopropyl)-1-benzyl-2-ethylindol-4-yl]oxyacetyl] pyridine-3-carboxylate (CID 123869341) is [2-[3-(3-amino-2,3-dioxopropyl)-1-benzyl-2-ethylindol-4-yl]oxyacetyl] pyridine-3-carboxylate.
What is the SMILES notation for [2-[3-(3-amino-2,3-dioxopropyl)-1-benzyl-2-ethylindol-4-yl]oxyacetyl] pyridine-3-carboxylate?
The canonical SMILES for [2-[3-(3-amino-2,3-dioxopropyl)-1-benzyl-2-ethylindol-4-yl]oxyacetyl] pyridine-3-carboxylate is CCc1c(CC(=O)C(N)=O)c2c(OCC(=O)OC(=O)c3cccnc3)cccc2n1Cc1ccccc1.
What is the InChIKey of [2-[3-(3-amino-2,3-dioxopropyl)-1-benzyl-2-ethylindol-4-yl]oxyacetyl] pyridine-3-carboxylate?
The InChIKey is VSXPXVULTVRDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O6/c1-2-21-20(14-23(32)27(29)34)26-22(31(21)16-18-8-4-3-5-9-18)11-6-12-24(26)36-17-25(33)37-28(35)19-10-7-13-30-15-19/h3-13,15H,2,14,16-17H2,1H3,(H2,29,34).
What are the key properties of [2-[3-(3-amino-2,3-dioxopropyl)-1-benzyl-2-ethylindol-4-yl]oxyacetyl] pyridine-3-carboxylate?
[2-[3-(3-amino-2,3-dioxopropyl)-1-benzyl-2-ethylindol-4-yl]oxyacetyl] pyridine-3-carboxylate has a molecular weight of 499.52 g/mol, XLogP of 3.01, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(3-amino-2,3-dioxopropyl)-1-benzyl-2-ethylindol-4-yl]oxyacetyl] pyridine-3-carboxylate is sourced from PubChem (CID 123869341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).