ethyl 2-(1-methylpyrrolo[3,2-b]pyridin-3-yl)-2-oxoacetate

C12H12N2O3 — CID 121003422

IUPACethyl 2-(1-methylpyrrolo[3,2-b]pyridin-3-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cn(C)c2cccnc12
InChIInChI=1S/C12H12N2O3/c1-3-17-12(16)11(15)8-7-14(2)9-5-4-6-13-10(8)9/h4-7H,3H2,1-2H3
InChIKeyGVIMULURBSBYNF-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.32
Rot. Bonds3

About ethyl 2-(1-methylpyrrolo[3,2-b]pyridin-3-yl)-2-oxoacetate

ethyl 2-(1-methylpyrrolo[3,2-b]pyridin-3-yl)-2-oxoacetate (PubChem CID 121003422) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is ethyl 2-(1-methylpyrrolo[3,2-b]pyridin-3-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(1-methylpyrrolo[3,2-b]pyridin-3-yl)-2-oxoacetate
PubChem CID121003422
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Nameethyl 2-(1-methylpyrrolo[3,2-b]pyridin-3-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cn(C)c2cccnc12
InChIInChI=1S/C12H12N2O3/c1-3-17-12(16)11(15)8-7-14(2)9-5-4-6-13-10(8)9/h4-7H,3H2,1-2H3
InChIKeyGVIMULURBSBYNF-UHFFFAOYSA-N
XLogP1.32
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3-chloro-1-methylindol-4-yl)-2-oxoacetate
CID 117418386
ethyl 2-(5-fluoro-1-methylindol-3-yl)-2-oxoacetate
CID 68526851
ethyl 2-(3-methyl-2-pyridinyl)-2-oxoacetate
CID 53419388
ethyl 2-(5-methoxy-1-methylindol-3-yl)-2-oxoacetate
CID 23315285
ethyl 2-(3-chloro-1-methylindazol-4-yl)-2-oxoacetate
CID 117420619
ethyl 2-oxo-2-(quinolin-8-ylamino)acetate
CID 10421911
diethyl 1-hydroxypyrrolo[3,2-b]pyridine-2,3-dicarboxylate
CID 19977741
N-[2-(1-methylpyrrolo[3,2-b]pyridin-3-yl)ethyl]acetamide
CID 141008182
ethyl 1,6-naphthyridine-8-carboxylate
CID 141265974
ethyl 2-oxo-2-(2,3,4-trimethylphenyl)acetate
CID 116924381
ethyl 3,3-bis(1-methylindol-3-yl)prop-2-enoate
CID 102424290
ethyl 2-(3-methyl-1,2-benzoxazol-7-yl)-2-oxoacetate
CID 117337558

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-methylpyrrolo[3,2-b]pyridin-3-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(1-methylpyrrolo[3,2-b]pyridin-3-yl)-2-oxoacetate (CID 121003422) is ethyl 2-(1-methylpyrrolo[3,2-b]pyridin-3-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(1-methylpyrrolo[3,2-b]pyridin-3-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(1-methylpyrrolo[3,2-b]pyridin-3-yl)-2-oxoacetate is CCOC(=O)C(=O)c1cn(C)c2cccnc12.
What is the InChIKey of ethyl 2-(1-methylpyrrolo[3,2-b]pyridin-3-yl)-2-oxoacetate?
The InChIKey is GVIMULURBSBYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-3-17-12(16)11(15)8-7-14(2)9-5-4-6-13-10(8)9/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 2-(1-methylpyrrolo[3,2-b]pyridin-3-yl)-2-oxoacetate?
ethyl 2-(1-methylpyrrolo[3,2-b]pyridin-3-yl)-2-oxoacetate has a molecular weight of 232.24 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-methylpyrrolo[3,2-b]pyridin-3-yl)-2-oxoacetate is sourced from PubChem (CID 121003422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).