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

C27H30ClN3O6 — CID 91259942

IUPAC2-morpholin-4-ylethyl 2-[1-[(3-chlorophenyl)methyl]-2-ethyl-3-oxamoylindol-4-yl]oxyacetate
SMILESCCc1c(C(=O)C(N)=O)c2c(OCC(=O)OCCN3CCOCC3)cccc2n1Cc1cccc(Cl)c1
InChIInChI=1S/C27H30ClN3O6/c1-2-20-25(26(33)27(29)34)24-21(31(20)16-18-5-3-6-19(28)15-18)7-4-8-22(24)37-17-23(32)36-14-11-30-9-12-35-13-10-30/h3-8,15H,2,9-14,16-17H2,1H3,(H2,29,34)
InChIKeyLKWRBQMVTOYCDM-UHFFFAOYSA-N
MW528.01 g/mol
LogP2.83
Rot. Bonds11

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

2-morpholin-4-ylethyl 2-[1-[(3-chlorophenyl)methyl]-2-ethyl-3-oxamoylindol-4-yl]oxyacetate (PubChem CID 91259942) has the molecular formula C27H30ClN3O6 and a molecular weight of 528.01 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl 2-[1-[(3-chlorophenyl)methyl]-2-ethyl-3-oxamoylindol-4-yl]oxyacetate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl 2-[1-[(3-chlorophenyl)methyl]-2-ethyl-3-oxamoylindol-4-yl]oxyacetate
PubChem CID91259942
Molecular FormulaC27H30ClN3O6
Molecular Weight528.01 g/mol
Exact Mass527.18
IUPAC Name2-morpholin-4-ylethyl 2-[1-[(3-chlorophenyl)methyl]-2-ethyl-3-oxamoylindol-4-yl]oxyacetate
SMILESCCc1c(C(=O)C(N)=O)c2c(OCC(=O)OCCN3CCOCC3)cccc2n1Cc1cccc(Cl)c1
InChIInChI=1S/C27H30ClN3O6/c1-2-20-25(26(33)27(29)34)24-21(31(20)16-18-5-3-6-19(28)15-18)7-4-8-22(24)37-17-23(32)36-14-11-30-9-12-35-13-10-30/h3-8,15H,2,9-14,16-17H2,1H3,(H2,29,34)
InChIKeyLKWRBQMVTOYCDM-UHFFFAOYSA-N
XLogP2.83
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.01
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-morpholin-4-ylethyl 2-[1-[(3-chlorophenyl)methyl]-2-ethyl-3-oxamoylindol-4-yl]oxyacetate with MolForge

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Related Compounds

2-[1-benzyl-2-ethyl-4-(2-oxopropoxy)indol-3-yl]-2-oxoacetamide
CID 20592741
2-morpholin-4-ylethyl 2-[(4-benzyl-1-carbamoyl-2,3-dihydro-1H-cyclopenta[b]indol-8-yl)oxy]acetate
CID 10227506
1-morpholin-4-ylethyl 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxyacetate
CID 25099984
methyl 2-[1-benzyl-3-(C-carbamoyl-N-methylcarbonimidoyl)-2-ethylindol-4-yl]oxyacetate
CID 20637280
2-morpholin-4-ylethyl 2-(2-methoxyphenoxy)acetate
CID 23620376
methyl 2-[[2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyacetyl]amino]-3-methylpentanoate
CID 18008135
2-morpholin-4-ylethyl 2-[2-[(E)-1-amino-4-ethyl-1,2-dioxo-6-phenylhex-3-en-3-yl]-3-methylphenoxy]acetate
CID 142093227
methyl 2-[1-[dideuterio(phenyl)methyl]-3-oxamoyl-2-(2,2,2-trideuterioethyl)indol-4-yl]oxyacetate
CID 56925221
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
trideuteriomethyl 2-[1-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]-2-ethyl-3-oxamoylindol-4-yl]oxyacetate
CID 56925188
2-(1-benzyl-2-ethyl-4-hydroxyindol-3-yl)-2-oxoacetamide;methyl acetate
CID 174596485
2-morpholin-4-ylethyl 2-(3-methoxyphenoxy)acetate;hydrochloride
CID 23620383

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl 2-[1-[(3-chlorophenyl)methyl]-2-ethyl-3-oxamoylindol-4-yl]oxyacetate?
The IUPAC name of 2-morpholin-4-ylethyl 2-[1-[(3-chlorophenyl)methyl]-2-ethyl-3-oxamoylindol-4-yl]oxyacetate (CID 91259942) is 2-morpholin-4-ylethyl 2-[1-[(3-chlorophenyl)methyl]-2-ethyl-3-oxamoylindol-4-yl]oxyacetate.
What is the SMILES notation for 2-morpholin-4-ylethyl 2-[1-[(3-chlorophenyl)methyl]-2-ethyl-3-oxamoylindol-4-yl]oxyacetate?
The canonical SMILES for 2-morpholin-4-ylethyl 2-[1-[(3-chlorophenyl)methyl]-2-ethyl-3-oxamoylindol-4-yl]oxyacetate is CCc1c(C(=O)C(N)=O)c2c(OCC(=O)OCCN3CCOCC3)cccc2n1Cc1cccc(Cl)c1.
What is the InChIKey of 2-morpholin-4-ylethyl 2-[1-[(3-chlorophenyl)methyl]-2-ethyl-3-oxamoylindol-4-yl]oxyacetate?
The InChIKey is LKWRBQMVTOYCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O6/c1-2-20-25(26(33)27(29)34)24-21(31(20)16-18-5-3-6-19(28)15-18)7-4-8-22(24)37-17-23(32)36-14-11-30-9-12-35-13-10-30/h3-8,15H,2,9-14,16-17H2,1H3,(H2,29,34).
What are the key properties of 2-morpholin-4-ylethyl 2-[1-[(3-chlorophenyl)methyl]-2-ethyl-3-oxamoylindol-4-yl]oxyacetate?
2-morpholin-4-ylethyl 2-[1-[(3-chlorophenyl)methyl]-2-ethyl-3-oxamoylindol-4-yl]oxyacetate has a molecular weight of 528.01 g/mol, XLogP of 2.83, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl 2-[1-[(3-chlorophenyl)methyl]-2-ethyl-3-oxamoylindol-4-yl]oxyacetate is sourced from PubChem (CID 91259942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).