methyl 2-(1-benzyl-2-ethyl-3-oxamoylbenzo[g]indol-4-yl)oxyacetate

C26H24N2O5 — CID 10275279

IUPACmethyl 2-(1-benzyl-2-ethyl-3-oxamoylbenzo[g]indol-4-yl)oxyacetate
SMILESCCc1c(C(=O)C(N)=O)c2c(OCC(=O)OC)cc3ccccc3c2n1Cc1ccccc1
InChIInChI=1S/C26H24N2O5/c1-3-19-22(25(30)26(27)31)23-20(33-15-21(29)32-2)13-17-11-7-8-12-18(17)24(23)28(19)14-16-9-5-4-6-10-16/h4-13H,3,14-15H2,1-2H3,(H2,27,31)
InChIKeyMJYKMXHBVHULGV-UHFFFAOYSA-N
MW444.49 g/mol
LogP3.62
Rot. Bonds8

About methyl 2-(1-benzyl-2-ethyl-3-oxamoylbenzo[g]indol-4-yl)oxyacetate

methyl 2-(1-benzyl-2-ethyl-3-oxamoylbenzo[g]indol-4-yl)oxyacetate (PubChem CID 10275279) has the molecular formula C26H24N2O5 and a molecular weight of 444.49 g/mol. Its IUPAC name is methyl 2-(1-benzyl-2-ethyl-3-oxamoylbenzo[g]indol-4-yl)oxyacetate.

Molecular Properties

Compound Namemethyl 2-(1-benzyl-2-ethyl-3-oxamoylbenzo[g]indol-4-yl)oxyacetate
PubChem CID10275279
Molecular FormulaC26H24N2O5
Molecular Weight444.49 g/mol
Exact Mass444.17
IUPAC Namemethyl 2-(1-benzyl-2-ethyl-3-oxamoylbenzo[g]indol-4-yl)oxyacetate
SMILESCCc1c(C(=O)C(N)=O)c2c(OCC(=O)OC)cc3ccccc3c2n1Cc1ccccc1
InChIInChI=1S/C26H24N2O5/c1-3-19-22(25(30)26(27)31)23-20(33-15-21(29)32-2)13-17-11-7-8-12-18(17)24(23)28(19)14-16-9-5-4-6-10-16/h4-13H,3,14-15H2,1-2H3,(H2,27,31)
InChIKeyMJYKMXHBVHULGV-UHFFFAOYSA-N
XLogP3.62
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-benzyl-2-ethyl-3-oxamoylbenzo[g]indol-4-yl)oxyacetate?
The IUPAC name of methyl 2-(1-benzyl-2-ethyl-3-oxamoylbenzo[g]indol-4-yl)oxyacetate (CID 10275279) is methyl 2-(1-benzyl-2-ethyl-3-oxamoylbenzo[g]indol-4-yl)oxyacetate.
What is the SMILES notation for methyl 2-(1-benzyl-2-ethyl-3-oxamoylbenzo[g]indol-4-yl)oxyacetate?
The canonical SMILES for methyl 2-(1-benzyl-2-ethyl-3-oxamoylbenzo[g]indol-4-yl)oxyacetate is CCc1c(C(=O)C(N)=O)c2c(OCC(=O)OC)cc3ccccc3c2n1Cc1ccccc1.
What is the InChIKey of methyl 2-(1-benzyl-2-ethyl-3-oxamoylbenzo[g]indol-4-yl)oxyacetate?
The InChIKey is MJYKMXHBVHULGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O5/c1-3-19-22(25(30)26(27)31)23-20(33-15-21(29)32-2)13-17-11-7-8-12-18(17)24(23)28(19)14-16-9-5-4-6-10-16/h4-13H,3,14-15H2,1-2H3,(H2,27,31).
What are the key properties of methyl 2-(1-benzyl-2-ethyl-3-oxamoylbenzo[g]indol-4-yl)oxyacetate?
methyl 2-(1-benzyl-2-ethyl-3-oxamoylbenzo[g]indol-4-yl)oxyacetate has a molecular weight of 444.49 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-benzyl-2-ethyl-3-oxamoylbenzo[g]indol-4-yl)oxyacetate is sourced from PubChem (CID 10275279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).