2-(1-benzyl-2,6-dimethyl-3-oxamoylindol-4-yl)oxyacetic acid

C21H20N2O5 — CID 11610604

IUPAC2-(1-benzyl-2,6-dimethyl-3-oxamoylindol-4-yl)oxyacetic acid
SMILESCc1cc(OCC(=O)O)c2c(C(=O)C(N)=O)c(C)n(Cc3ccccc3)c2c1
InChIInChI=1S/C21H20N2O5/c1-12-8-15-19(16(9-12)28-11-17(24)25)18(20(26)21(22)27)13(2)23(15)10-14-6-4-3-5-7-14/h3-9H,10-11H2,1-2H3,(H2,22,27)(H,24,25)
InChIKeyIAUGVDTWTMEFGP-UHFFFAOYSA-N
MW380.40 g/mol
LogP2.44
Rot. Bonds7

About 2-(1-benzyl-2,6-dimethyl-3-oxamoylindol-4-yl)oxyacetic acid

2-(1-benzyl-2,6-dimethyl-3-oxamoylindol-4-yl)oxyacetic acid (PubChem CID 11610604) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is 2-(1-benzyl-2,6-dimethyl-3-oxamoylindol-4-yl)oxyacetic acid.

Molecular Properties

Compound Name2-(1-benzyl-2,6-dimethyl-3-oxamoylindol-4-yl)oxyacetic acid
PubChem CID11610604
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name2-(1-benzyl-2,6-dimethyl-3-oxamoylindol-4-yl)oxyacetic acid
SMILESCc1cc(OCC(=O)O)c2c(C(=O)C(N)=O)c(C)n(Cc3ccccc3)c2c1
InChIInChI=1S/C21H20N2O5/c1-12-8-15-19(16(9-12)28-11-17(24)25)18(20(26)21(22)27)13(2)23(15)10-14-6-4-3-5-7-14/h3-9H,10-11H2,1-2H3,(H2,22,27)(H,24,25)
InChIKeyIAUGVDTWTMEFGP-UHFFFAOYSA-N
XLogP2.44
TPSA111.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.44
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-2,6-dimethyl-3-oxamoylindol-4-yl)oxyacetic acid?
The IUPAC name of 2-(1-benzyl-2,6-dimethyl-3-oxamoylindol-4-yl)oxyacetic acid (CID 11610604) is 2-(1-benzyl-2,6-dimethyl-3-oxamoylindol-4-yl)oxyacetic acid.
What is the SMILES notation for 2-(1-benzyl-2,6-dimethyl-3-oxamoylindol-4-yl)oxyacetic acid?
The canonical SMILES for 2-(1-benzyl-2,6-dimethyl-3-oxamoylindol-4-yl)oxyacetic acid is Cc1cc(OCC(=O)O)c2c(C(=O)C(N)=O)c(C)n(Cc3ccccc3)c2c1.
What is the InChIKey of 2-(1-benzyl-2,6-dimethyl-3-oxamoylindol-4-yl)oxyacetic acid?
The InChIKey is IAUGVDTWTMEFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-12-8-15-19(16(9-12)28-11-17(24)25)18(20(26)21(22)27)13(2)23(15)10-14-6-4-3-5-7-14/h3-9H,10-11H2,1-2H3,(H2,22,27)(H,24,25).
What are the key properties of 2-(1-benzyl-2,6-dimethyl-3-oxamoylindol-4-yl)oxyacetic acid?
2-(1-benzyl-2,6-dimethyl-3-oxamoylindol-4-yl)oxyacetic acid has a molecular weight of 380.40 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-2,6-dimethyl-3-oxamoylindol-4-yl)oxyacetic acid is sourced from PubChem (CID 11610604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).