[4-[4-[3-[2-(2,6-dichlorophenyl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl] 2,2-dimethylpropanoate

C29H27Cl2N5O2 — CID 174723861

About [4-[4-[3-[2-(2,6-dichlorophenyl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl] 2,2-dimethylpropanoate

[4-[4-[3-[2-(2,6-dichlorophenyl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174723861) has the molecular formula C29H27Cl2N5O2 and a molecular weight of 548.47 g/mol. Its IUPAC name is [4-[4-[3-[2-(2,6-dichlorophenyl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [4-[4-[3-[2-(2,6-dichlorophenyl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl] 2,2-dimethylpropanoate
• PubChem CID: 174723861
• Molecular Formula: C29H27Cl2N5O2
• Molecular Weight: 548.47 g/mol
• Exact Mass: 547.15
• IUPAC Name: [4-[4-[3-[2-(2,6-dichlorophenyl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl] 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)ON1CCN(c2cc(-c3cnc4[nH]cc(C#Cc5c(Cl)cccc5Cl)c4c3)ccn2)CC1
• InChI: InChI=1S/C29H27Cl2N5O2/c1-29(2,3)28(37)38-36-13-11-35(12-14-36)26-16-19(9-10-32-26)21-15-23-20(17-33-27(23)34-18-21)7-8-22-24(30)5-4-6-25(22)31/h4-6,9-10,15-18H,11-14H2,1-3H3,(H,33,34)
• InChIKey: WKJIXKRRJWJNLJ-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 74.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.47
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[4-[3-[2-(2,6-dichlorophenyl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl] 2,2-dimethylpropanoate?

The IUPAC name of [4-[4-[3-[2-(2,6-dichlorophenyl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl] 2,2-dimethylpropanoate (CID 174723861) is [4-[4-[3-[2-(2,6-dichlorophenyl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl] 2,2-dimethylpropanoate.

What is the SMILES notation for [4-[4-[3-[2-(2,6-dichlorophenyl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl] 2,2-dimethylpropanoate?

The canonical SMILES for [4-[4-[3-[2-(2,6-dichlorophenyl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ON1CCN(c2cc(-c3cnc4[nH]cc(C#Cc5c(Cl)cccc5Cl)c4c3)ccn2)CC1.

What is the InChIKey of [4-[4-[3-[2-(2,6-dichlorophenyl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl] 2,2-dimethylpropanoate?

The InChIKey is WKJIXKRRJWJNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2N5O2/c1-29(2,3)28(37)38-36-13-11-35(12-14-36)26-16-19(9-10-32-26)21-15-23-20(17-33-27(23)34-18-21)7-8-22-24(30)5-4-6-25(22)31/h4-6,9-10,15-18H,11-14H2,1-3H3,(H,33,34).

What are the key properties of [4-[4-[3-[2-(2,6-dichlorophenyl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl] 2,2-dimethylpropanoate?

[4-[4-[3-[2-(2,6-dichlorophenyl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 548.47 g/mol, XLogP of 5.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[3-[2-(2,6-dichlorophenyl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174723861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).