2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)sulfanylacetic acid

C21H20N2O4S — CID 10786923

IUPAC2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)sulfanylacetic acid
SMILESCCc1c(C(=O)C(N)=O)c2c(SCC(=O)O)cccc2n1Cc1ccccc1
InChIInChI=1S/C21H20N2O4S/c1-2-14-19(20(26)21(22)27)18-15(9-6-10-16(18)28-12-17(24)25)23(14)11-13-7-4-3-5-8-13/h3-10H,2,11-12H2,1H3,(H2,22,27)(H,24,25)
InChIKeyJGHGNOSSDJDNPN-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.10
Rot. Bonds8

About 2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)sulfanylacetic acid

2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)sulfanylacetic acid (PubChem CID 10786923) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is 2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)sulfanylacetic acid
PubChem CID10786923
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)sulfanylacetic acid
SMILESCCc1c(C(=O)C(N)=O)c2c(SCC(=O)O)cccc2n1Cc1ccccc1
InChIInChI=1S/C21H20N2O4S/c1-2-14-19(20(26)21(22)27)18-15(9-6-10-16(18)28-12-17(24)25)23(14)11-13-7-4-3-5-8-13/h3-10H,2,11-12H2,1H3,(H2,22,27)(H,24,25)
InChIKeyJGHGNOSSDJDNPN-UHFFFAOYSA-N
XLogP3.10
TPSA102.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.10
H-Bond Donors ≤ 52
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 2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)sulfanylacetic acid?
The IUPAC name of 2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)sulfanylacetic acid (CID 10786923) is 2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)sulfanylacetic acid?
The canonical SMILES for 2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)sulfanylacetic acid is CCc1c(C(=O)C(N)=O)c2c(SCC(=O)O)cccc2n1Cc1ccccc1.
What is the InChIKey of 2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)sulfanylacetic acid?
The InChIKey is JGHGNOSSDJDNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-2-14-19(20(26)21(22)27)18-15(9-6-10-16(18)28-12-17(24)25)23(14)11-13-7-4-3-5-8-13/h3-10H,2,11-12H2,1H3,(H2,22,27)(H,24,25).
What are the key properties of 2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)sulfanylacetic acid?
2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)sulfanylacetic acid has a molecular weight of 396.47 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)sulfanylacetic acid is sourced from PubChem (CID 10786923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).