methyl 2-[1-[(2-chlorophenyl)methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetate

C21H19ClN2O5 — CID 10811760

IUPACmethyl 2-[1-[(2-chlorophenyl)methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetate
SMILESCOC(=O)COc1cccc2c1c(C(=O)C(N)=O)c(C)n2Cc1ccccc1Cl
InChIInChI=1S/C21H19ClN2O5/c1-12-18(20(26)21(23)27)19-15(8-5-9-16(19)29-11-17(25)28-2)24(12)10-13-6-3-4-7-14(13)22/h3-9H,10-11H2,1-2H3,(H2,23,27)
InChIKeyAWHALTFUYDANFT-UHFFFAOYSA-N
MW414.85 g/mol
LogP2.87
Rot. Bonds7

About methyl 2-[1-[(2-chlorophenyl)methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetate

methyl 2-[1-[(2-chlorophenyl)methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetate (PubChem CID 10811760) has the molecular formula C21H19ClN2O5 and a molecular weight of 414.85 g/mol. Its IUPAC name is methyl 2-[1-[(2-chlorophenyl)methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[1-[(2-chlorophenyl)methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetate
PubChem CID10811760
Molecular FormulaC21H19ClN2O5
Molecular Weight414.85 g/mol
Exact Mass414.10
IUPAC Namemethyl 2-[1-[(2-chlorophenyl)methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetate
SMILESCOC(=O)COc1cccc2c1c(C(=O)C(N)=O)c(C)n2Cc1ccccc1Cl
InChIInChI=1S/C21H19ClN2O5/c1-12-18(20(26)21(23)27)19-15(8-5-9-16(19)29-11-17(25)28-2)24(12)10-13-6-3-4-7-14(13)22/h3-9H,10-11H2,1-2H3,(H2,23,27)
InChIKeyAWHALTFUYDANFT-UHFFFAOYSA-N
XLogP2.87
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.85
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3-(2-chloro-2-oxoacetyl)-2-methyl-1-[(2-methylphenyl)methyl]indol-4-yl]oxyacetate
CID 10764248
methyl 1-benzyl-4-(2-methoxy-2-oxoethoxy)-2-methylindole-3-carboxylate
CID 58895959
tert-butyl 2-[2-methyl-3-oxamoyl-1-[(4-phenylphenyl)methyl]indol-4-yl]oxyacetate
CID 58895980
methyl 3-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)propanoate
CID 10833504
2-[4-(2-cyclobutylidene-2-hydroxyethoxy)-2-methyl-1-[(4-phenylphenyl)methyl]indol-3-yl]-2-oxoacetamide
CID 143459558
1-morpholin-4-ylethyl 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxyacetate
CID 25099984
sodium 2-[2-methyl-3-oxamoyl-1-[(3-phenylphenyl)methyl]indol-4-yl]oxyacetate
CID 23689971
4-[[2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxyacetyl]sulfamoyl]butanoic acid
CID 58017198
2-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-4-yl]oxyacetic acid;2-[1-benzyl-4-[2-(methanesulfonamido)-2-oxoethoxy]-2-methylindol-3-yl]-2-oxoacetamide
CID 158711079
methyl 2-[1-[dideuterio(phenyl)methyl]-3-oxamoyl-2-(1,1,2,2,2-pentadeuterioethyl)indol-4-yl]oxyacetate
CID 56925137
methyl 2-[1-[dideuterio(phenyl)methyl]-3-oxamoyl-2-(2,2,2-trideuterioethyl)indol-4-yl]oxyacetate
CID 56925221
2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2-chloroacetamide
CID 59170411

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(2-chlorophenyl)methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetate?
The IUPAC name of methyl 2-[1-[(2-chlorophenyl)methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetate (CID 10811760) is methyl 2-[1-[(2-chlorophenyl)methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetate.
What is the SMILES notation for methyl 2-[1-[(2-chlorophenyl)methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetate?
The canonical SMILES for methyl 2-[1-[(2-chlorophenyl)methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetate is COC(=O)COc1cccc2c1c(C(=O)C(N)=O)c(C)n2Cc1ccccc1Cl.
What is the InChIKey of methyl 2-[1-[(2-chlorophenyl)methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetate?
The InChIKey is AWHALTFUYDANFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O5/c1-12-18(20(26)21(23)27)19-15(8-5-9-16(19)29-11-17(25)28-2)24(12)10-13-6-3-4-7-14(13)22/h3-9H,10-11H2,1-2H3,(H2,23,27).
What are the key properties of methyl 2-[1-[(2-chlorophenyl)methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetate?
methyl 2-[1-[(2-chlorophenyl)methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetate has a molecular weight of 414.85 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(2-chlorophenyl)methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetate is sourced from PubChem (CID 10811760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).