methyl 4-formyl-5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate

C11H10N2O3 — CID 88535216

IUPACmethyl 4-formyl-5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCOC(=O)c1c[nH]c2ncc(C)c(C=O)c12
InChIInChI=1S/C11H10N2O3/c1-6-3-12-10-9(8(6)5-14)7(4-13-10)11(15)16-2/h3-5H,1-2H3,(H,12,13)
InChIKeyXZSXJYFRURHWSS-UHFFFAOYSA-N
MW218.21 g/mol
LogP1.47
Rot. Bonds2

About methyl 4-formyl-5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate

methyl 4-formyl-5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate (PubChem CID 88535216) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is methyl 4-formyl-5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-formyl-5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
PubChem CID88535216
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Namemethyl 4-formyl-5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCOC(=O)c1c[nH]c2ncc(C)c(C=O)c12
InChIInChI=1S/C11H10N2O3/c1-6-3-12-10-9(8(6)5-14)7(4-13-10)11(15)16-2/h3-5H,1-2H3,(H,12,13)
InChIKeyXZSXJYFRURHWSS-UHFFFAOYSA-N
XLogP1.47
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-formyl-5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate?
The IUPAC name of methyl 4-formyl-5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate (CID 88535216) is methyl 4-formyl-5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-formyl-5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate?
The canonical SMILES for methyl 4-formyl-5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate is COC(=O)c1c[nH]c2ncc(C)c(C=O)c12.
What is the InChIKey of methyl 4-formyl-5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate?
The InChIKey is XZSXJYFRURHWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3/c1-6-3-12-10-9(8(6)5-14)7(4-13-10)11(15)16-2/h3-5H,1-2H3,(H,12,13).
What are the key properties of methyl 4-formyl-5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate?
methyl 4-formyl-5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate has a molecular weight of 218.21 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-formyl-5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 88535216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).