2-[1-[1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]ethyl-chlorooxyphosphinic acid

C24H30BrClN3O3P — CID 142757754

About 2-[1-[1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]ethyl-chlorooxyphosphinic acid

2-[1-[1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]ethyl-chlorooxyphosphinic acid (PubChem CID 142757754) has the molecular formula C24H30BrClN3O3P and a molecular weight of 554.85 g/mol. Its IUPAC name is 2-[1-[1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]ethyl-chlorooxyphosphinic acid.

Molecular Properties

• Compound Name: 2-[1-[1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]ethyl-chlorooxyphosphinic acid
• PubChem CID: 142757754
• Molecular Formula: C24H30BrClN3O3P
• Molecular Weight: 554.85 g/mol
• Exact Mass: 553.09
• IUPAC Name: 2-[1-[1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]ethyl-chlorooxyphosphinic acid
• SMILES: Cc1cc(N2CCC(CCP(=O)(O)OCl)CC2)c2c(C)cn(-c3c(C)cc(Br)cc3C)c2n1
• InChI: InChI=1S/C24H30BrClN3O3P/c1-15-11-20(25)12-16(2)23(15)29-14-17(3)22-21(13-18(4)27-24(22)29)28-8-5-19(6-9-28)7-10-33(30,31)32-26/h11-14,19H,5-10H2,1-4H3,(H,30,31)
• InChIKey: LZONBPINXSLEGQ-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 67.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.85
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]ethyl-chlorooxyphosphinic acid?

The IUPAC name of 2-[1-[1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]ethyl-chlorooxyphosphinic acid (CID 142757754) is 2-[1-[1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]ethyl-chlorooxyphosphinic acid.

What is the SMILES notation for 2-[1-[1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]ethyl-chlorooxyphosphinic acid?

The canonical SMILES for 2-[1-[1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]ethyl-chlorooxyphosphinic acid is Cc1cc(N2CCC(CCP(=O)(O)OCl)CC2)c2c(C)cn(-c3c(C)cc(Br)cc3C)c2n1.

What is the InChIKey of 2-[1-[1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]ethyl-chlorooxyphosphinic acid?

The InChIKey is LZONBPINXSLEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrClN3O3P/c1-15-11-20(25)12-16(2)23(15)29-14-17(3)22-21(13-18(4)27-24(22)29)28-8-5-19(6-9-28)7-10-33(30,31)32-26/h11-14,19H,5-10H2,1-4H3,(H,30,31).

What are the key properties of 2-[1-[1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]ethyl-chlorooxyphosphinic acid?

2-[1-[1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]ethyl-chlorooxyphosphinic acid has a molecular weight of 554.85 g/mol, XLogP of 6.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]ethyl-chlorooxyphosphinic acid is sourced from PubChem (CID 142757754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).