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

C24H21BrN6O3P2 — CID 161266207

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

(3-bromopyrrolo[2,3-b]pyridin-1-yl)phosphane;1-phosphanylpyrrolo[2,3-b]pyridine-3-carboxylic acid;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone (PubChem CID 161266207) has the molecular formula C24H21BrN6O3P2 and a molecular weight of 583.32 g/mol. Its IUPAC name is (3-bromopyrrolo[2,3-b]pyridin-1-yl)phosphane;1-phosphanylpyrrolo[2,3-b]pyridine-3-carboxylic acid;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone.

Molecular Properties

• Compound Name: (3-bromopyrrolo[2,3-b]pyridin-1-yl)phosphane;1-phosphanylpyrrolo[2,3-b]pyridine-3-carboxylic acid;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
• PubChem CID: 161266207
• Molecular Formula: C24H21BrN6O3P2
• Molecular Weight: 583.32 g/mol
• Exact Mass: 582.03
• IUPAC Name: (3-bromopyrrolo[2,3-b]pyridin-1-yl)phosphane;1-phosphanylpyrrolo[2,3-b]pyridine-3-carboxylic acid;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
• SMILES: CC(=O)c1c[nH]c2ncccc12.O=C(O)c1cn(P)c2ncccc12.Pn1cc(Br)c2cccnc21
• InChI: InChI=1S/C9H8N2O.C8H7N2O2P.C7H6BrN2P/c1-6(12)8-5-11-9-7(8)3-2-4-10-9;11-8(12)6-4-10(13)7-5(6)2-1-3-9-7;8-6-4-10(11)7-5(6)2-1-3-9-7/h2-5H,1H3,(H,10,11);1-4H,13H2,(H,11,12);1-4H,11H2
• InChIKey: VDFHZDGKGDUCSC-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 118.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.32
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3-bromopyrrolo[2,3-b]pyridin-1-yl)phosphane;1-phosphanylpyrrolo[2,3-b]pyridine-3-carboxylic acid;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone (CID 161266207) is (3-bromopyrrolo[2,3-b]pyridin-1-yl)phosphane;1-phosphanylpyrrolo[2,3-b]pyridine-3-carboxylic acid;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone.

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

The canonical SMILES for (3-bromopyrrolo[2,3-b]pyridin-1-yl)phosphane;1-phosphanylpyrrolo[2,3-b]pyridine-3-carboxylic acid;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone is CC(=O)c1c[nH]c2ncccc12.O=C(O)c1cn(P)c2ncccc12.Pn1cc(Br)c2cccnc21.

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

The InChIKey is VDFHZDGKGDUCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O.C8H7N2O2P.C7H6BrN2P/c1-6(12)8-5-11-9-7(8)3-2-4-10-9;11-8(12)6-4-10(13)7-5(6)2-1-3-9-7;8-6-4-10(11)7-5(6)2-1-3-9-7/h2-5H,1H3,(H,10,11);1-4H,13H2,(H,11,12);1-4H,11H2.

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

(3-bromopyrrolo[2,3-b]pyridin-1-yl)phosphane;1-phosphanylpyrrolo[2,3-b]pyridine-3-carboxylic acid;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone has a molecular weight of 583.32 g/mol, XLogP of 5.58, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3-bromopyrrolo[2,3-b]pyridin-1-yl)phosphane;1-phosphanylpyrrolo[2,3-b]pyridine-3-carboxylic acid;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone is sourced from PubChem (CID 161266207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).