2-[3-tert-butyl-2-hydroxy-5-[2-(7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]propanoic acid;hydrobromide

C23H28BrN3O5 — CID 87284262

About 2-[3-tert-butyl-2-hydroxy-5-[2-(7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]propanoic acid;hydrobromide

2-[3-tert-butyl-2-hydroxy-5-[2-(7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]propanoic acid;hydrobromide (PubChem CID 87284262) has the molecular formula C23H28BrN3O5 and a molecular weight of 506.40 g/mol. Its IUPAC name is 2-[3-tert-butyl-2-hydroxy-5-[2-(7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]propanoic acid;hydrobromide.

Molecular Properties

• Compound Name: 2-[3-tert-butyl-2-hydroxy-5-[2-(7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]propanoic acid;hydrobromide
• PubChem CID: 87284262
• Molecular Formula: C23H28BrN3O5
• Molecular Weight: 506.40 g/mol
• Exact Mass: 505.12
• IUPAC Name: 2-[3-tert-butyl-2-hydroxy-5-[2-(7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]propanoic acid;hydrobromide
• SMILES: Br.[H]/N=C1/c2nc(C)ccc2CN1CC(=O)c1cc(OC(C)C(=O)O)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C23H27N3O5.BrH/c1-12-6-7-14-10-26(21(24)19(14)25-12)11-17(27)15-8-16(23(3,4)5)20(28)18(9-15)31-13(2)22(29)30;/h6-9,13,24,28H,10-11H2,1-5H3,(H,29,30);1H/b24-21-
• InChIKey: WWJXDPVIUMOBMH-KKPJOBIBSA-N
• XLogP: 3.85
• TPSA: 123.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.40
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-2-hydroxy-5-[2-(7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]propanoic acid;hydrobromide?

The IUPAC name of 2-[3-tert-butyl-2-hydroxy-5-[2-(7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]propanoic acid;hydrobromide (CID 87284262) is 2-[3-tert-butyl-2-hydroxy-5-[2-(7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]propanoic acid;hydrobromide.

What is the SMILES notation for 2-[3-tert-butyl-2-hydroxy-5-[2-(7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]propanoic acid;hydrobromide?

The canonical SMILES for 2-[3-tert-butyl-2-hydroxy-5-[2-(7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]propanoic acid;hydrobromide is Br.[H]/N=C1/c2nc(C)ccc2CN1CC(=O)c1cc(OC(C)C(=O)O)c(O)c(C(C)(C)C)c1.

What is the InChIKey of 2-[3-tert-butyl-2-hydroxy-5-[2-(7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]propanoic acid;hydrobromide?

The InChIKey is WWJXDPVIUMOBMH-KKPJOBIBSA-N. The full InChI is InChI=1S/C23H27N3O5.BrH/c1-12-6-7-14-10-26(21(24)19(14)25-12)11-17(27)15-8-16(23(3,4)5)20(28)18(9-15)31-13(2)22(29)30;/h6-9,13,24,28H,10-11H2,1-5H3,(H,29,30);1H/b24-21-;.

What are the key properties of 2-[3-tert-butyl-2-hydroxy-5-[2-(7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]propanoic acid;hydrobromide?

2-[3-tert-butyl-2-hydroxy-5-[2-(7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]propanoic acid;hydrobromide has a molecular weight of 506.40 g/mol, XLogP of 3.85, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-tert-butyl-2-hydroxy-5-[2-(7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]propanoic acid;hydrobromide is sourced from PubChem (CID 87284262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).