3-[acetyl-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)amino]propanoic acid

C24H25N3O5 — CID 10788995

IUPAC3-[acetyl-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)amino]propanoic acid
SMILESCCc1c(C(=O)C(N)=O)c2c(N(CCC(=O)O)C(C)=O)cccc2n1Cc1ccccc1
InChIInChI=1S/C24H25N3O5/c1-3-17-22(23(31)24(25)32)21-18(26(15(2)28)13-12-20(29)30)10-7-11-19(21)27(17)14-16-8-5-4-6-9-16/h4-11H,3,12-14H2,1-2H3,(H2,25,32)(H,29,30)
InChIKeyJNFRMYNRTOMQRI-UHFFFAOYSA-N
MW435.48 g/mol
LogP2.75
Rot. Bonds9

About 3-[acetyl-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)amino]propanoic acid

3-[acetyl-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)amino]propanoic acid (PubChem CID 10788995) has the molecular formula C24H25N3O5 and a molecular weight of 435.48 g/mol. Its IUPAC name is 3-[acetyl-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[acetyl-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)amino]propanoic acid
PubChem CID10788995
Molecular FormulaC24H25N3O5
Molecular Weight435.48 g/mol
Exact Mass435.18
IUPAC Name3-[acetyl-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)amino]propanoic acid
SMILESCCc1c(C(=O)C(N)=O)c2c(N(CCC(=O)O)C(C)=O)cccc2n1Cc1ccccc1
InChIInChI=1S/C24H25N3O5/c1-3-17-22(23(31)24(25)32)21-18(26(15(2)28)13-12-20(29)30)10-7-11-19(21)27(17)14-16-8-5-4-6-9-16/h4-11H,3,12-14H2,1-2H3,(H2,25,32)(H,29,30)
InChIKeyJNFRMYNRTOMQRI-UHFFFAOYSA-N
XLogP2.75
TPSA122.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1-benzyl-2-ethyl-4-hydroxyindol-3-yl)-2-oxoacetamide;methyl acetate
CID 174596485
2-[1-benzyl-2-ethyl-4-(2-oxopropoxy)indol-3-yl]-2-oxoacetamide
CID 20592741
methyl 2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxy-2-methylpropanoate
CID 10835989
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
dimethyl (2S)-2-[[2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyacetyl]amino]butanedioate
CID 59101573
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
methyl 3-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)propanoate
CID 10833504
dimethyl 2-[2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyhexadecylamino]propanedioate
CID 70133306
methyl 2-[1-benzyl-3-(C-carbamoyl-N-methylcarbonimidoyl)-2-ethylindol-4-yl]oxyacetate
CID 20637280
[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-4-yl] acetate
CID 67727148
methyl (E)-3-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)prop-2-enoate
CID 10833352

Frequently Asked Questions

What is the IUPAC name of 3-[acetyl-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)amino]propanoic acid?
The IUPAC name of 3-[acetyl-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)amino]propanoic acid (CID 10788995) is 3-[acetyl-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)amino]propanoic acid.
What is the SMILES notation for 3-[acetyl-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)amino]propanoic acid?
The canonical SMILES for 3-[acetyl-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)amino]propanoic acid is CCc1c(C(=O)C(N)=O)c2c(N(CCC(=O)O)C(C)=O)cccc2n1Cc1ccccc1.
What is the InChIKey of 3-[acetyl-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)amino]propanoic acid?
The InChIKey is JNFRMYNRTOMQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5/c1-3-17-22(23(31)24(25)32)21-18(26(15(2)28)13-12-20(29)30)10-7-11-19(21)27(17)14-16-8-5-4-6-9-16/h4-11H,3,12-14H2,1-2H3,(H2,25,32)(H,29,30).
What are the key properties of 3-[acetyl-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)amino]propanoic acid?
3-[acetyl-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)amino]propanoic acid has a molecular weight of 435.48 g/mol, XLogP of 2.75, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[acetyl-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)amino]propanoic acid is sourced from PubChem (CID 10788995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).