2-[6-bromo-3-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid

C22H25BrN4O5S — CID 59559554

About 2-[6-bromo-3-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid

2-[6-bromo-3-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid (PubChem CID 59559554) has the molecular formula C22H25BrN4O5S and a molecular weight of 537.44 g/mol. Its IUPAC name is 2-[6-bromo-3-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-bromo-3-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid
• PubChem CID: 59559554
• Molecular Formula: C22H25BrN4O5S
• Molecular Weight: 537.44 g/mol
• Exact Mass: 536.07
• IUPAC Name: 2-[6-bromo-3-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid
• SMILES: CC(C)Oc1ccc(S(=O)(=O)N2CCN(c3cn(CC(=O)O)c4nc(Br)ccc34)CC2)cc1
• InChI: InChI=1S/C22H25BrN4O5S/c1-15(2)32-16-3-5-17(6-4-16)33(30,31)27-11-9-25(10-12-27)19-13-26(14-21(28)29)22-18(19)7-8-20(23)24-22/h3-8,13,15H,9-12,14H2,1-2H3,(H,28,29)
• InChIKey: VAOBMLVLBCLQER-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 104.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.44
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-3-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid?

The IUPAC name of 2-[6-bromo-3-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid (CID 59559554) is 2-[6-bromo-3-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid.

What is the SMILES notation for 2-[6-bromo-3-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid?

The canonical SMILES for 2-[6-bromo-3-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid is CC(C)Oc1ccc(S(=O)(=O)N2CCN(c3cn(CC(=O)O)c4nc(Br)ccc34)CC2)cc1.

What is the InChIKey of 2-[6-bromo-3-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid?

The InChIKey is VAOBMLVLBCLQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN4O5S/c1-15(2)32-16-3-5-17(6-4-16)33(30,31)27-11-9-25(10-12-27)19-13-26(14-21(28)29)22-18(19)7-8-20(23)24-22/h3-8,13,15H,9-12,14H2,1-2H3,(H,28,29).

What are the key properties of 2-[6-bromo-3-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid?

2-[6-bromo-3-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid has a molecular weight of 537.44 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-bromo-3-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid is sourced from PubChem (CID 59559554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).