methyl 2-(4-methoxy-1H-indol-3-yl)-2-oxoacetate

C12H11NO4 — CID 53419524

IUPACmethyl 2-(4-methoxy-1H-indol-3-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)c1c[nH]c2cccc(OC)c12
InChIInChI=1S/C12H11NO4/c1-16-9-5-3-4-8-10(9)7(6-13-8)11(14)12(15)17-2/h3-6,13H,1-2H3
InChIKeyQJGANVAGISWMLG-UHFFFAOYSA-N
MW233.22 g/mol
LogP1.53
Rot. Bonds3

About methyl 2-(4-methoxy-1H-indol-3-yl)-2-oxoacetate

methyl 2-(4-methoxy-1H-indol-3-yl)-2-oxoacetate (PubChem CID 53419524) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is methyl 2-(4-methoxy-1H-indol-3-yl)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(4-methoxy-1H-indol-3-yl)-2-oxoacetate
PubChem CID53419524
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Namemethyl 2-(4-methoxy-1H-indol-3-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)c1c[nH]c2cccc(OC)c12
InChIInChI=1S/C12H11NO4/c1-16-9-5-3-4-8-10(9)7(6-13-8)11(14)12(15)17-2/h3-6,13H,1-2H3
InChIKeyQJGANVAGISWMLG-UHFFFAOYSA-N
XLogP1.53
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxy-1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide
CID 166169676
1-(4-methoxy-1H-indol-3-yl)butan-1-one
CID 83163491
N'-hydroxy-4-methoxy-1H-indole-3-carboximidamide
CID 135742376
(4-methoxy-1H-indol-3-yl)-(4-methylphenyl)methanone
CID 83163567
(E)-3-(4-methoxy-1H-indol-3-yl)but-2-enoic acid
CID 82277542
(4-chlorophenyl)-(4-methoxy-1H-indol-3-yl)methanone
CID 83162948
2-(4-fluorophenyl)-1-(4-methoxy-1H-indol-3-yl)ethanone
CID 83164264
(2-amino-5-fluorophenyl)-(4-methoxy-1H-indol-3-yl)methanone
CID 83166276
(2,3-dichlorophenyl)-(4-methoxy-1H-indol-3-yl)methanone
CID 83164275
(3,5-difluorophenyl)-(4-methoxy-1H-indol-3-yl)methanone
CID 83164240
2-[2-(4-methoxy-1H-indol-3-yl)-2-oxoethoxy]acetic acid
CID 83162648
(3E)-N-hydroxy-4-methoxy-1H-indole-3-carboximidoyl chloride
CID 137028256

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methoxy-1H-indol-3-yl)-2-oxoacetate?
The IUPAC name of methyl 2-(4-methoxy-1H-indol-3-yl)-2-oxoacetate (CID 53419524) is methyl 2-(4-methoxy-1H-indol-3-yl)-2-oxoacetate.
What is the SMILES notation for methyl 2-(4-methoxy-1H-indol-3-yl)-2-oxoacetate?
The canonical SMILES for methyl 2-(4-methoxy-1H-indol-3-yl)-2-oxoacetate is COC(=O)C(=O)c1c[nH]c2cccc(OC)c12.
What is the InChIKey of methyl 2-(4-methoxy-1H-indol-3-yl)-2-oxoacetate?
The InChIKey is QJGANVAGISWMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c1-16-9-5-3-4-8-10(9)7(6-13-8)11(14)12(15)17-2/h3-6,13H,1-2H3.
What are the key properties of methyl 2-(4-methoxy-1H-indol-3-yl)-2-oxoacetate?
methyl 2-(4-methoxy-1H-indol-3-yl)-2-oxoacetate has a molecular weight of 233.22 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methoxy-1H-indol-3-yl)-2-oxoacetate is sourced from PubChem (CID 53419524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).