N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide

C28H37N3O8 — CID 58408777

About N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide

N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide (PubChem CID 58408777) has the molecular formula C28H37N3O8 and a molecular weight of 543.62 g/mol. Its IUPAC name is N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide.

Molecular Properties

• Compound Name: N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide
• PubChem CID: 58408777
• Molecular Formula: C28H37N3O8
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.26
• IUPAC Name: N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide
• SMILES: COCCOCCOCCOCCOc1ccc(C(=O)Nc2cnc3[nH]c(C(=O)C(C)(C)C)cc3c2)cc1O
• InChI: InChI=1S/C28H37N3O8/c1-28(2,3)25(33)22-16-20-15-21(18-29-26(20)31-22)30-27(34)19-5-6-24(23(32)17-19)39-14-13-38-12-11-37-10-9-36-8-7-35-4/h5-6,15-18,32H,7-14H2,1-4H3,(H,29,31)(H,30,34)
• InChIKey: JSOAZNBXTZPQDL-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 141.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide?

The IUPAC name of N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide (CID 58408777) is N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide.

What is the SMILES notation for N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide?

The canonical SMILES for N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide is COCCOCCOCCOCCOc1ccc(C(=O)Nc2cnc3[nH]c(C(=O)C(C)(C)C)cc3c2)cc1O.

What is the InChIKey of N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide?

The InChIKey is JSOAZNBXTZPQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O8/c1-28(2,3)25(33)22-16-20-15-21(18-29-26(20)31-22)30-27(34)19-5-6-24(23(32)17-19)39-14-13-38-12-11-37-10-9-36-8-7-35-4/h5-6,15-18,32H,7-14H2,1-4H3,(H,29,31)(H,30,34).

What are the key properties of N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide?

N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide has a molecular weight of 543.62 g/mol, XLogP of 3.82, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2,2-dimethylpropanoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide is sourced from PubChem (CID 58408777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).