methyl 2-(1-butylpyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetate

C14H16N2O3 — CID 58719772

IUPACmethyl 2-(1-butylpyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetate
SMILESCCCCn1cc(C(=O)C(=O)OC)c2cccnc21
InChIInChI=1S/C14H16N2O3/c1-3-4-8-16-9-11(12(17)14(18)19-2)10-6-5-7-15-13(10)16/h5-7,9H,3-4,8H2,1-2H3
InChIKeyUHALOQJJYFMICH-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.19
Rot. Bonds5

About methyl 2-(1-butylpyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetate

methyl 2-(1-butylpyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetate (PubChem CID 58719772) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is methyl 2-(1-butylpyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(1-butylpyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetate
PubChem CID58719772
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Namemethyl 2-(1-butylpyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetate
SMILESCCCCn1cc(C(=O)C(=O)OC)c2cccnc21
InChIInChI=1S/C14H16N2O3/c1-3-4-8-16-9-11(12(17)14(18)19-2)10-6-5-7-15-13(10)16/h5-7,9H,3-4,8H2,1-2H3
InChIKeyUHALOQJJYFMICH-UHFFFAOYSA-N
XLogP2.19
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.19
H-Bond Donors ≤ 50
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 methyl 2-(1-butylpyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetate?
The IUPAC name of methyl 2-(1-butylpyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetate (CID 58719772) is methyl 2-(1-butylpyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetate.
What is the SMILES notation for methyl 2-(1-butylpyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetate?
The canonical SMILES for methyl 2-(1-butylpyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetate is CCCCn1cc(C(=O)C(=O)OC)c2cccnc21.
What is the InChIKey of methyl 2-(1-butylpyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetate?
The InChIKey is UHALOQJJYFMICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-3-4-8-16-9-11(12(17)14(18)19-2)10-6-5-7-15-13(10)16/h5-7,9H,3-4,8H2,1-2H3.
What are the key properties of methyl 2-(1-butylpyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetate?
methyl 2-(1-butylpyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetate has a molecular weight of 260.29 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-butylpyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetate is sourced from PubChem (CID 58719772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).