2-(2-methyl-1-octyl-3-oxamoylindol-4-yl)oxyacetic acid

C21H28N2O5 — CID 10620311

IUPAC2-(2-methyl-1-octyl-3-oxamoylindol-4-yl)oxyacetic acid
SMILESCCCCCCCCn1c(C)c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc21
InChIInChI=1S/C21H28N2O5/c1-3-4-5-6-7-8-12-23-14(2)18(20(26)21(22)27)19-15(23)10-9-11-16(19)28-13-17(24)25/h9-11H,3-8,12-13H2,1-2H3,(H2,22,27)(H,24,25)
InChIKeyBTAAUCXCDDCOHW-UHFFFAOYSA-N
MW388.46 g/mol
LogP3.44
Rot. Bonds12

About 2-(2-methyl-1-octyl-3-oxamoylindol-4-yl)oxyacetic acid

2-(2-methyl-1-octyl-3-oxamoylindol-4-yl)oxyacetic acid (PubChem CID 10620311) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is 2-(2-methyl-1-octyl-3-oxamoylindol-4-yl)oxyacetic acid.

Molecular Properties

Compound Name2-(2-methyl-1-octyl-3-oxamoylindol-4-yl)oxyacetic acid
PubChem CID10620311
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Name2-(2-methyl-1-octyl-3-oxamoylindol-4-yl)oxyacetic acid
SMILESCCCCCCCCn1c(C)c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc21
InChIInChI=1S/C21H28N2O5/c1-3-4-5-6-7-8-12-23-14(2)18(20(26)21(22)27)19-15(23)10-9-11-16(19)28-13-17(24)25/h9-11H,3-8,12-13H2,1-2H3,(H2,22,27)(H,24,25)
InChIKeyBTAAUCXCDDCOHW-UHFFFAOYSA-N
XLogP3.44
TPSA111.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Ethyl 2-(3-acetyl-1-benzyl-2-methylindol-5-yl)oxyacetate
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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1-octyl-3-oxamoylindol-4-yl)oxyacetic acid?
The IUPAC name of 2-(2-methyl-1-octyl-3-oxamoylindol-4-yl)oxyacetic acid (CID 10620311) is 2-(2-methyl-1-octyl-3-oxamoylindol-4-yl)oxyacetic acid.
What is the SMILES notation for 2-(2-methyl-1-octyl-3-oxamoylindol-4-yl)oxyacetic acid?
The canonical SMILES for 2-(2-methyl-1-octyl-3-oxamoylindol-4-yl)oxyacetic acid is CCCCCCCCn1c(C)c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc21.
What is the InChIKey of 2-(2-methyl-1-octyl-3-oxamoylindol-4-yl)oxyacetic acid?
The InChIKey is BTAAUCXCDDCOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5/c1-3-4-5-6-7-8-12-23-14(2)18(20(26)21(22)27)19-15(23)10-9-11-16(19)28-13-17(24)25/h9-11H,3-8,12-13H2,1-2H3,(H2,22,27)(H,24,25).
What are the key properties of 2-(2-methyl-1-octyl-3-oxamoylindol-4-yl)oxyacetic acid?
2-(2-methyl-1-octyl-3-oxamoylindol-4-yl)oxyacetic acid has a molecular weight of 388.46 g/mol, XLogP of 3.44, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1-octyl-3-oxamoylindol-4-yl)oxyacetic acid is sourced from PubChem (CID 10620311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).