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

C34H30N9O4P3 — CID 159068914

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

1-phosphanylpyrrolo[2,3-b]pyridine-3-carbonitrile;1-phosphanylpyrrolo[2,3-b]pyridine-3-carboxylic acid;1-(1-phosphanylpyrrolo[2,3-b]pyridin-3-yl)ethanone;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone (PubChem CID 159068914) has the molecular formula C34H30N9O4P3 and a molecular weight of 721.60 g/mol. Its IUPAC name is 1-phosphanylpyrrolo[2,3-b]pyridine-3-carbonitrile;1-phosphanylpyrrolo[2,3-b]pyridine-3-carboxylic acid;1-(1-phosphanylpyrrolo[2,3-b]pyridin-3-yl)ethanone;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone.

Molecular Properties

• Compound Name: 1-phosphanylpyrrolo[2,3-b]pyridine-3-carbonitrile;1-phosphanylpyrrolo[2,3-b]pyridine-3-carboxylic acid;1-(1-phosphanylpyrrolo[2,3-b]pyridin-3-yl)ethanone;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
• PubChem CID: 159068914
• Molecular Formula: C34H30N9O4P3
• Molecular Weight: 721.60 g/mol
• Exact Mass: 721.16
• IUPAC Name: 1-phosphanylpyrrolo[2,3-b]pyridine-3-carbonitrile;1-phosphanylpyrrolo[2,3-b]pyridine-3-carboxylic acid;1-(1-phosphanylpyrrolo[2,3-b]pyridin-3-yl)ethanone;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
• SMILES: CC(=O)c1c[nH]c2ncccc12.CC(=O)c1cn(P)c2ncccc12.N#Cc1cn(P)c2ncccc12.O=C(O)c1cn(P)c2ncccc12
• InChI: InChI=1S/C9H9N2OP.C9H8N2O.C8H6N3P.C8H7N2O2P/c1-6(12)8-5-11(13)9-7(8)3-2-4-10-9;1-6(12)8-5-11-9-7(8)3-2-4-10-9;9-4-6-5-11(12)8-7(6)2-1-3-10-8;11-8(12)6-4-10(13)7-5(6)2-1-3-9-7/h2-5H,13H2,1H3;2-5H,1H3,(H,10,11);1-3,5H,12H2;1-4H,13H2,(H,11,12)
• InChIKey: JZKAFMVKBDRXAC-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 177.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	721.60
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-phosphanylpyrrolo[2,3-b]pyridine-3-carbonitrile;1-phosphanylpyrrolo[2,3-b]pyridine-3-carboxylic acid;1-(1-phosphanylpyrrolo[2,3-b]pyridin-3-yl)ethanone;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone?

The IUPAC name of 1-phosphanylpyrrolo[2,3-b]pyridine-3-carbonitrile;1-phosphanylpyrrolo[2,3-b]pyridine-3-carboxylic acid;1-(1-phosphanylpyrrolo[2,3-b]pyridin-3-yl)ethanone;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone (CID 159068914) is 1-phosphanylpyrrolo[2,3-b]pyridine-3-carbonitrile;1-phosphanylpyrrolo[2,3-b]pyridine-3-carboxylic acid;1-(1-phosphanylpyrrolo[2,3-b]pyridin-3-yl)ethanone;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone.

What is the SMILES notation for 1-phosphanylpyrrolo[2,3-b]pyridine-3-carbonitrile;1-phosphanylpyrrolo[2,3-b]pyridine-3-carboxylic acid;1-(1-phosphanylpyrrolo[2,3-b]pyridin-3-yl)ethanone;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone?

The canonical SMILES for 1-phosphanylpyrrolo[2,3-b]pyridine-3-carbonitrile;1-phosphanylpyrrolo[2,3-b]pyridine-3-carboxylic acid;1-(1-phosphanylpyrrolo[2,3-b]pyridin-3-yl)ethanone;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone is CC(=O)c1c[nH]c2ncccc12.CC(=O)c1cn(P)c2ncccc12.N#Cc1cn(P)c2ncccc12.O=C(O)c1cn(P)c2ncccc12.

What is the InChIKey of 1-phosphanylpyrrolo[2,3-b]pyridine-3-carbonitrile;1-phosphanylpyrrolo[2,3-b]pyridine-3-carboxylic acid;1-(1-phosphanylpyrrolo[2,3-b]pyridin-3-yl)ethanone;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone?

The InChIKey is JZKAFMVKBDRXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N2OP.C9H8N2O.C8H6N3P.C8H7N2O2P/c1-6(12)8-5-11(13)9-7(8)3-2-4-10-9;1-6(12)8-5-11-9-7(8)3-2-4-10-9;9-4-6-5-11(12)8-7(6)2-1-3-10-8;11-8(12)6-4-10(13)7-5(6)2-1-3-9-7/h2-5H,13H2,1H3;2-5H,1H3,(H,10,11);1-3,5H,12H2;1-4H,13H2,(H,11,12).

What are the key properties of 1-phosphanylpyrrolo[2,3-b]pyridine-3-carbonitrile;1-phosphanylpyrrolo[2,3-b]pyridine-3-carboxylic acid;1-(1-phosphanylpyrrolo[2,3-b]pyridin-3-yl)ethanone;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone?

1-phosphanylpyrrolo[2,3-b]pyridine-3-carbonitrile;1-phosphanylpyrrolo[2,3-b]pyridine-3-carboxylic acid;1-(1-phosphanylpyrrolo[2,3-b]pyridin-3-yl)ethanone;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone has a molecular weight of 721.60 g/mol, XLogP of 6.56, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-phosphanylpyrrolo[2,3-b]pyridine-3-carbonitrile;1-phosphanylpyrrolo[2,3-b]pyridine-3-carboxylic acid;1-(1-phosphanylpyrrolo[2,3-b]pyridin-3-yl)ethanone;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone is sourced from PubChem (CID 159068914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).