methyl 2-[3-(2-amino-2-oxoethyl)-1-benzylindol-4-yl]-2-oxoacetate

C20H18N2O4 — CID 67726836

IUPACmethyl 2-[3-(2-amino-2-oxoethyl)-1-benzylindol-4-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)c1cccc2c1c(CC(N)=O)cn2Cc1ccccc1
InChIInChI=1S/C20H18N2O4/c1-26-20(25)19(24)15-8-5-9-16-18(15)14(10-17(21)23)12-22(16)11-13-6-3-2-4-7-13/h2-9,12H,10-11H2,1H3,(H2,21,23)
InChIKeyOSWFQWWXIMLJFJ-UHFFFAOYSA-N
MW350.37 g/mol
LogP2.07
Rot. Bonds6

About methyl 2-[3-(2-amino-2-oxoethyl)-1-benzylindol-4-yl]-2-oxoacetate

methyl 2-[3-(2-amino-2-oxoethyl)-1-benzylindol-4-yl]-2-oxoacetate (PubChem CID 67726836) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is methyl 2-[3-(2-amino-2-oxoethyl)-1-benzylindol-4-yl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[3-(2-amino-2-oxoethyl)-1-benzylindol-4-yl]-2-oxoacetate
PubChem CID67726836
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Namemethyl 2-[3-(2-amino-2-oxoethyl)-1-benzylindol-4-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)c1cccc2c1c(CC(N)=O)cn2Cc1ccccc1
InChIInChI=1S/C20H18N2O4/c1-26-20(25)19(24)15-8-5-9-16-18(15)14(10-17(21)23)12-22(16)11-13-6-3-2-4-7-13/h2-9,12H,10-11H2,1H3,(H2,21,23)
InChIKeyOSWFQWWXIMLJFJ-UHFFFAOYSA-N
XLogP2.07
TPSA91.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[3-(2-amino-2-oxoethyl)-1-benzylindol-4-yl]-2-oxoacetate?
The IUPAC name of methyl 2-[3-(2-amino-2-oxoethyl)-1-benzylindol-4-yl]-2-oxoacetate (CID 67726836) is methyl 2-[3-(2-amino-2-oxoethyl)-1-benzylindol-4-yl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[3-(2-amino-2-oxoethyl)-1-benzylindol-4-yl]-2-oxoacetate?
The canonical SMILES for methyl 2-[3-(2-amino-2-oxoethyl)-1-benzylindol-4-yl]-2-oxoacetate is COC(=O)C(=O)c1cccc2c1c(CC(N)=O)cn2Cc1ccccc1.
What is the InChIKey of methyl 2-[3-(2-amino-2-oxoethyl)-1-benzylindol-4-yl]-2-oxoacetate?
The InChIKey is OSWFQWWXIMLJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-26-20(25)19(24)15-8-5-9-16-18(15)14(10-17(21)23)12-22(16)11-13-6-3-2-4-7-13/h2-9,12H,10-11H2,1H3,(H2,21,23).
What are the key properties of methyl 2-[3-(2-amino-2-oxoethyl)-1-benzylindol-4-yl]-2-oxoacetate?
methyl 2-[3-(2-amino-2-oxoethyl)-1-benzylindol-4-yl]-2-oxoacetate has a molecular weight of 350.37 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(2-amino-2-oxoethyl)-1-benzylindol-4-yl]-2-oxoacetate is sourced from PubChem (CID 67726836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).