1-phosphanylpyrrolo[2,3-b]pyridine-3-carbaldehyde;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone

C17H15N4O2P — CID 91265659

IUPAC1-phosphanylpyrrolo[2,3-b]pyridine-3-carbaldehyde;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
SMILESCC(=O)c1c[nH]c2ncccc12.O=Cc1cn(P)c2ncccc12
InChIInChI=1S/C9H8N2O.C8H7N2OP/c1-6(12)8-5-11-9-7(8)3-2-4-10-9;11-5-6-4-10(12)8-7(6)2-1-3-9-8/h2-5H,1H3,(H,10,11);1-5H,12H2
InChIKeyLEMQLZNBAQWWKT-UHFFFAOYSA-N
MW338.31 g/mol
LogP3.25
Rot. Bonds2

About 1-phosphanylpyrrolo[2,3-b]pyridine-3-carbaldehyde;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone

1-phosphanylpyrrolo[2,3-b]pyridine-3-carbaldehyde;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone (PubChem CID 91265659) has the molecular formula C17H15N4O2P and a molecular weight of 338.31 g/mol. Its IUPAC name is 1-phosphanylpyrrolo[2,3-b]pyridine-3-carbaldehyde;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone.

Molecular Properties

Compound Name1-phosphanylpyrrolo[2,3-b]pyridine-3-carbaldehyde;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
PubChem CID91265659
Molecular FormulaC17H15N4O2P
Molecular Weight338.31 g/mol
Exact Mass338.09
IUPAC Name1-phosphanylpyrrolo[2,3-b]pyridine-3-carbaldehyde;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
SMILESCC(=O)c1c[nH]c2ncccc12.O=Cc1cn(P)c2ncccc12
InChIInChI=1S/C9H8N2O.C8H7N2OP/c1-6(12)8-5-11-9-7(8)3-2-4-10-9;11-5-6-4-10(12)8-7(6)2-1-3-9-8/h2-5H,1H3,(H,10,11);1-5H,12H2
InChIKeyLEMQLZNBAQWWKT-UHFFFAOYSA-N
XLogP3.25
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-phosphanylpyrrolo[2,3-b]pyridine-3-carbaldehyde;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone?
The IUPAC name of 1-phosphanylpyrrolo[2,3-b]pyridine-3-carbaldehyde;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone (CID 91265659) is 1-phosphanylpyrrolo[2,3-b]pyridine-3-carbaldehyde;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone.
What is the SMILES notation for 1-phosphanylpyrrolo[2,3-b]pyridine-3-carbaldehyde;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone?
The canonical SMILES for 1-phosphanylpyrrolo[2,3-b]pyridine-3-carbaldehyde;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone is CC(=O)c1c[nH]c2ncccc12.O=Cc1cn(P)c2ncccc12.
What is the InChIKey of 1-phosphanylpyrrolo[2,3-b]pyridine-3-carbaldehyde;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone?
The InChIKey is LEMQLZNBAQWWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O.C8H7N2OP/c1-6(12)8-5-11-9-7(8)3-2-4-10-9;11-5-6-4-10(12)8-7(6)2-1-3-9-8/h2-5H,1H3,(H,10,11);1-5H,12H2.
What are the key properties of 1-phosphanylpyrrolo[2,3-b]pyridine-3-carbaldehyde;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone?
1-phosphanylpyrrolo[2,3-b]pyridine-3-carbaldehyde;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone has a molecular weight of 338.31 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phosphanylpyrrolo[2,3-b]pyridine-3-carbaldehyde;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone is sourced from PubChem (CID 91265659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).