methyl 2-hydroxy-5-[1-iodosulfanyl-3-(2-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]benzoate

C22H17IN2O4S — CID 145492411

About methyl 2-hydroxy-5-[1-iodosulfanyl-3-(2-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]benzoate

methyl 2-hydroxy-5-[1-iodosulfanyl-3-(2-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]benzoate (PubChem CID 145492411) has the molecular formula C22H17IN2O4S and a molecular weight of 532.36 g/mol. Its IUPAC name is methyl 2-hydroxy-5-[1-iodosulfanyl-3-(2-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]benzoate.

Molecular Properties

• Compound Name: methyl 2-hydroxy-5-[1-iodosulfanyl-3-(2-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]benzoate
• PubChem CID: 145492411
• Molecular Formula: C22H17IN2O4S
• Molecular Weight: 532.36 g/mol
• Exact Mass: 532.00
• IUPAC Name: methyl 2-hydroxy-5-[1-iodosulfanyl-3-(2-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]benzoate
• SMILES: COC(=O)c1cc(-c2cnc3c(c2)c(-c2ccccc2OC)cn3SI)ccc1O
• InChI: InChI=1S/C22H17IN2O4S/c1-28-20-6-4-3-5-15(20)18-12-25(30-23)21-16(18)10-14(11-24-21)13-7-8-19(26)17(9-13)22(27)29-2/h3-12,26H,1-2H3
• InChIKey: YMMKZOXCYSLSMW-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 73.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.36
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-5-[1-iodosulfanyl-3-(2-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]benzoate?

The IUPAC name of methyl 2-hydroxy-5-[1-iodosulfanyl-3-(2-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]benzoate (CID 145492411) is methyl 2-hydroxy-5-[1-iodosulfanyl-3-(2-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]benzoate.

What is the SMILES notation for methyl 2-hydroxy-5-[1-iodosulfanyl-3-(2-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]benzoate?

The canonical SMILES for methyl 2-hydroxy-5-[1-iodosulfanyl-3-(2-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]benzoate is COC(=O)c1cc(-c2cnc3c(c2)c(-c2ccccc2OC)cn3SI)ccc1O.

What is the InChIKey of methyl 2-hydroxy-5-[1-iodosulfanyl-3-(2-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]benzoate?

The InChIKey is YMMKZOXCYSLSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17IN2O4S/c1-28-20-6-4-3-5-15(20)18-12-25(30-23)21-16(18)10-14(11-24-21)13-7-8-19(26)17(9-13)22(27)29-2/h3-12,26H,1-2H3.

What are the key properties of methyl 2-hydroxy-5-[1-iodosulfanyl-3-(2-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]benzoate?

methyl 2-hydroxy-5-[1-iodosulfanyl-3-(2-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]benzoate has a molecular weight of 532.36 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-hydroxy-5-[1-iodosulfanyl-3-(2-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]benzoate is sourced from PubChem (CID 145492411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).