1-(benzenesulfonyl)-2-iodo-5-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[2,3-c]pyridine

C20H16IN3O3S — CID 90184918

About 1-(benzenesulfonyl)-2-iodo-5-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[2,3-c]pyridine

1-(benzenesulfonyl)-2-iodo-5-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[2,3-c]pyridine (PubChem CID 90184918) has the molecular formula C20H16IN3O3S and a molecular weight of 505.34 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-iodo-5-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[2,3-c]pyridine.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-2-iodo-5-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[2,3-c]pyridine
• PubChem CID: 90184918
• Molecular Formula: C20H16IN3O3S
• Molecular Weight: 505.34 g/mol
• Exact Mass: 505.00
• IUPAC Name: 1-(benzenesulfonyl)-2-iodo-5-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[2,3-c]pyridine
• SMILES: COc1cc(C)c(-c2cc3cc(I)n(S(=O)(=O)c4ccccc4)c3cn2)cn1
• InChI: InChI=1S/C20H16IN3O3S/c1-13-8-20(27-2)23-11-16(13)17-9-14-10-19(21)24(18(14)12-22-17)28(25,26)15-6-4-3-5-7-15/h3-12H,1-2H3
• InChIKey: IJBJRAJTTGRLHX-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 74.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.34
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2-iodo-5-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[2,3-c]pyridine?

The IUPAC name of 1-(benzenesulfonyl)-2-iodo-5-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[2,3-c]pyridine (CID 90184918) is 1-(benzenesulfonyl)-2-iodo-5-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[2,3-c]pyridine.

What is the SMILES notation for 1-(benzenesulfonyl)-2-iodo-5-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[2,3-c]pyridine?

The canonical SMILES for 1-(benzenesulfonyl)-2-iodo-5-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[2,3-c]pyridine is COc1cc(C)c(-c2cc3cc(I)n(S(=O)(=O)c4ccccc4)c3cn2)cn1.

What is the InChIKey of 1-(benzenesulfonyl)-2-iodo-5-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[2,3-c]pyridine?

The InChIKey is IJBJRAJTTGRLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16IN3O3S/c1-13-8-20(27-2)23-11-16(13)17-9-14-10-19(21)24(18(14)12-22-17)28(25,26)15-6-4-3-5-7-15/h3-12H,1-2H3.

What are the key properties of 1-(benzenesulfonyl)-2-iodo-5-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[2,3-c]pyridine?

1-(benzenesulfonyl)-2-iodo-5-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[2,3-c]pyridine has a molecular weight of 505.34 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-2-iodo-5-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[2,3-c]pyridine is sourced from PubChem (CID 90184918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).