2-(4-methoxy-2-methyl-1H-indol-5-yl)-2-oxoacetic acid

C12H11NO4 — CID 117337552

IUPAC2-(4-methoxy-2-methyl-1H-indol-5-yl)-2-oxoacetic acid
SMILESCOc1c(C(=O)C(=O)O)ccc2[nH]c(C)cc12
InChIInChI=1S/C12H11NO4/c1-6-5-8-9(13-6)4-3-7(11(8)17-2)10(14)12(15)16/h3-5,13H,1-2H3,(H,15,16)
InChIKeyZBSVLDKQANEZBD-UHFFFAOYSA-N
MW233.22 g/mol
LogP1.75
Rot. Bonds3

About 2-(4-methoxy-2-methyl-1H-indol-5-yl)-2-oxoacetic acid

2-(4-methoxy-2-methyl-1H-indol-5-yl)-2-oxoacetic acid (PubChem CID 117337552) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is 2-(4-methoxy-2-methyl-1H-indol-5-yl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(4-methoxy-2-methyl-1H-indol-5-yl)-2-oxoacetic acid
PubChem CID117337552
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name2-(4-methoxy-2-methyl-1H-indol-5-yl)-2-oxoacetic acid
SMILESCOc1c(C(=O)C(=O)O)ccc2[nH]c(C)cc12
InChIInChI=1S/C12H11NO4/c1-6-5-8-9(13-6)4-3-7(11(8)17-2)10(14)12(15)16/h3-5,13H,1-2H3,(H,15,16)
InChIKeyZBSVLDKQANEZBD-UHFFFAOYSA-N
XLogP1.75
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-methoxy-2-methyl-1H-indol-5-yl)-2-oxoacetic acid?
The IUPAC name of 2-(4-methoxy-2-methyl-1H-indol-5-yl)-2-oxoacetic acid (CID 117337552) is 2-(4-methoxy-2-methyl-1H-indol-5-yl)-2-oxoacetic acid.
What is the SMILES notation for 2-(4-methoxy-2-methyl-1H-indol-5-yl)-2-oxoacetic acid?
The canonical SMILES for 2-(4-methoxy-2-methyl-1H-indol-5-yl)-2-oxoacetic acid is COc1c(C(=O)C(=O)O)ccc2[nH]c(C)cc12.
What is the InChIKey of 2-(4-methoxy-2-methyl-1H-indol-5-yl)-2-oxoacetic acid?
The InChIKey is ZBSVLDKQANEZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c1-6-5-8-9(13-6)4-3-7(11(8)17-2)10(14)12(15)16/h3-5,13H,1-2H3,(H,15,16).
What are the key properties of 2-(4-methoxy-2-methyl-1H-indol-5-yl)-2-oxoacetic acid?
2-(4-methoxy-2-methyl-1H-indol-5-yl)-2-oxoacetic acid has a molecular weight of 233.22 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-2-methyl-1H-indol-5-yl)-2-oxoacetic acid is sourced from PubChem (CID 117337552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).