[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite

C24H18Cl2FIN4OS — CID 155378585

About [4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite

[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite (PubChem CID 155378585) has the molecular formula C24H18Cl2FIN4OS and a molecular weight of 627.31 g/mol. Its IUPAC name is [4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite.

Molecular Properties

• Compound Name: [4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite
• PubChem CID: 155378585
• Molecular Formula: C24H18Cl2FIN4OS
• Molecular Weight: 627.31 g/mol
• Exact Mass: 625.96
• IUPAC Name: [4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite
• SMILES: Cc1[nH]c2ncc(-c3cn(C)c(=O)c4c3ccn4SI)cc2c1C(C)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C24H18Cl2FIN4OS/c1-11(20-17(25)4-5-18(27)21(20)26)19-12(2)30-23-15(19)8-13(9-29-23)16-10-31(3)24(33)22-14(16)6-7-32(22)34-28/h4-11H,1-3H3,(H,29,30)
• InChIKey: JDDNVJLGDAOOAP-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 55.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.31
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite?

The IUPAC name of [4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite (CID 155378585) is [4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite.

What is the SMILES notation for [4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite?

The canonical SMILES for [4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite is Cc1[nH]c2ncc(-c3cn(C)c(=O)c4c3ccn4SI)cc2c1C(C)c1c(Cl)ccc(F)c1Cl.

What is the InChIKey of [4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite?

The InChIKey is JDDNVJLGDAOOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2FIN4OS/c1-11(20-17(25)4-5-18(27)21(20)26)19-12(2)30-23-15(19)8-13(9-29-23)16-10-31(3)24(33)22-14(16)6-7-32(22)34-28/h4-11H,1-3H3,(H,29,30).

What are the key properties of [4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite?

[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite has a molecular weight of 627.31 g/mol, XLogP of 7.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite is sourced from PubChem (CID 155378585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).