[4-[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-6-yl]piperazin-1-yl]-pyridin-3-ylmethanone

C₂₃H₁₉N₇O₄S — CID 45270783

About [4-[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-6-yl]piperazin-1-yl]-pyridin-3-ylmethanone

[4-[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-6-yl]piperazin-1-yl]-pyridin-3-ylmethanone (PubChem CID 45270783) has the molecular formula C₂₃H₁₉N₇O₄S and a molecular weight of 489.52 g/mol. Its IUPAC name is [4-[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-6-yl]piperazin-1-yl]-pyridin-3-ylmethanone.

Molecular Properties

• Compound Name: [4-[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-6-yl]piperazin-1-yl]-pyridin-3-ylmethanone
• PubChem CID: 45270783
• Molecular Formula: C₂₃H₁₉N₇O₄S
• Molecular Weight: 489.52 g/mol
• Exact Mass: 489.12
• IUPAC Name: [4-[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-6-yl]piperazin-1-yl]-pyridin-3-ylmethanone
• SMILES: O=C(c1cccnc1)N1CCN(c2cnc3ccn(S(=O)(=O)c4cccc5nonc45)c3c2)CC1
• InChI: InChI=1S/C23H19N7O4S/c31-23(16-3-2-7-24-14-16)29-11-9-28(10-12-29)17-13-20-18(25-15-17)6-8-30(20)35(32,33)21-5-1-4-19-22(21)27-34-26-19/h1-8,13-15H,9-12H2
• InChIKey: WRYJHOBTINUUEH-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 127.32 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.52
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [4-[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-6-yl]piperazin-1-yl]-pyridin-3-ylmethanone?

The IUPAC name of [4-[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-6-yl]piperazin-1-yl]-pyridin-3-ylmethanone (CID 45270783) is [4-[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-6-yl]piperazin-1-yl]-pyridin-3-ylmethanone.

What is the SMILES notation for [4-[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-6-yl]piperazin-1-yl]-pyridin-3-ylmethanone?

The canonical SMILES for [4-[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-6-yl]piperazin-1-yl]-pyridin-3-ylmethanone is O=C(c1cccnc1)N1CCN(c2cnc3ccn(S(=O)(=O)c4cccc5nonc45)c3c2)CC1.

What is the InChIKey of [4-[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-6-yl]piperazin-1-yl]-pyridin-3-ylmethanone?

The InChIKey is WRYJHOBTINUUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N7O4S/c31-23(16-3-2-7-24-14-16)29-11-9-28(10-12-29)17-13-20-18(25-15-17)6-8-30(20)35(32,33)21-5-1-4-19-22(21)27-34-26-19/h1-8,13-15H,9-12H2.

What are the key properties of [4-[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-6-yl]piperazin-1-yl]-pyridin-3-ylmethanone?

[4-[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-6-yl]piperazin-1-yl]-pyridin-3-ylmethanone has a molecular weight of 489.52 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-6-yl]piperazin-1-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 45270783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 45270783 — identifiers, structure, computed properties (public domain)

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