3-[(1-methylpyrrol-2-yl)methylidene]-1H-pyrrolo[3,2-b]pyridin-2-one

C13H11N3O — CID 57171943

IUPAC3-[(1-methylpyrrol-2-yl)methylidene]-1H-pyrrolo[3,2-b]pyridin-2-one
SMILESCn1cccc1C=C1C(=O)Nc2cccnc21
InChIInChI=1S/C13H11N3O/c1-16-7-3-4-9(16)8-10-12-11(15-13(10)17)5-2-6-14-12/h2-8H,1H3,(H,15,17)
InChIKeyBHRYFKNOPSVNIC-UHFFFAOYSA-N
MW225.25 g/mol
LogP1.91
Rot. Bonds1

About 3-[(1-methylpyrrol-2-yl)methylidene]-1H-pyrrolo[3,2-b]pyridin-2-one

3-[(1-methylpyrrol-2-yl)methylidene]-1H-pyrrolo[3,2-b]pyridin-2-one (PubChem CID 57171943) has the molecular formula C13H11N3O and a molecular weight of 225.25 g/mol. Its IUPAC name is 3-[(1-methylpyrrol-2-yl)methylidene]-1H-pyrrolo[3,2-b]pyridin-2-one.

Molecular Properties

Compound Name3-[(1-methylpyrrol-2-yl)methylidene]-1H-pyrrolo[3,2-b]pyridin-2-one
PubChem CID57171943
Molecular FormulaC13H11N3O
Molecular Weight225.25 g/mol
Exact Mass225.09
IUPAC Name3-[(1-methylpyrrol-2-yl)methylidene]-1H-pyrrolo[3,2-b]pyridin-2-one
SMILESCn1cccc1C=C1C(=O)Nc2cccnc21
InChIInChI=1S/C13H11N3O/c1-16-7-3-4-9(16)8-10-12-11(15-13(10)17)5-2-6-14-12/h2-8H,1H3,(H,15,17)
InChIKeyBHRYFKNOPSVNIC-UHFFFAOYSA-N
XLogP1.91
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_K(4)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylpyrrol-2-yl)methylidene]-1H-pyrrolo[3,2-b]pyridin-2-one?
The IUPAC name of 3-[(1-methylpyrrol-2-yl)methylidene]-1H-pyrrolo[3,2-b]pyridin-2-one (CID 57171943) is 3-[(1-methylpyrrol-2-yl)methylidene]-1H-pyrrolo[3,2-b]pyridin-2-one.
What is the SMILES notation for 3-[(1-methylpyrrol-2-yl)methylidene]-1H-pyrrolo[3,2-b]pyridin-2-one?
The canonical SMILES for 3-[(1-methylpyrrol-2-yl)methylidene]-1H-pyrrolo[3,2-b]pyridin-2-one is Cn1cccc1C=C1C(=O)Nc2cccnc21.
What is the InChIKey of 3-[(1-methylpyrrol-2-yl)methylidene]-1H-pyrrolo[3,2-b]pyridin-2-one?
The InChIKey is BHRYFKNOPSVNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O/c1-16-7-3-4-9(16)8-10-12-11(15-13(10)17)5-2-6-14-12/h2-8H,1H3,(H,15,17).
What are the key properties of 3-[(1-methylpyrrol-2-yl)methylidene]-1H-pyrrolo[3,2-b]pyridin-2-one?
3-[(1-methylpyrrol-2-yl)methylidene]-1H-pyrrolo[3,2-b]pyridin-2-one has a molecular weight of 225.25 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylpyrrol-2-yl)methylidene]-1H-pyrrolo[3,2-b]pyridin-2-one is sourced from PubChem (CID 57171943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).