2-ethoxy-3-[4-[2-[6-(N-methoxy-C-phenylcarbonimidoyl)sulfonylpyrrolo[3,2-b]pyridin-1-yl]ethoxy]phenyl]propanoic acid

C28H29N3O7S — CID 173161598

About 2-ethoxy-3-[4-[2-[6-(N-methoxy-C-phenylcarbonimidoyl)sulfonylpyrrolo[3,2-b]pyridin-1-yl]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[6-(N-methoxy-C-phenylcarbonimidoyl)sulfonylpyrrolo[3,2-b]pyridin-1-yl]ethoxy]phenyl]propanoic acid (PubChem CID 173161598) has the molecular formula C28H29N3O7S and a molecular weight of 551.62 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[6-(N-methoxy-C-phenylcarbonimidoyl)sulfonylpyrrolo[3,2-b]pyridin-1-yl]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[6-(N-methoxy-C-phenylcarbonimidoyl)sulfonylpyrrolo[3,2-b]pyridin-1-yl]ethoxy]phenyl]propanoic acid
• PubChem CID: 173161598
• Molecular Formula: C28H29N3O7S
• Molecular Weight: 551.62 g/mol
• Exact Mass: 551.17
• IUPAC Name: 2-ethoxy-3-[4-[2-[6-(N-methoxy-C-phenylcarbonimidoyl)sulfonylpyrrolo[3,2-b]pyridin-1-yl]ethoxy]phenyl]propanoic acid
• SMILES: CCOC(Cc1ccc(OCCn2ccc3ncc(S(=O)(=O)C(=NOC)c4ccccc4)cc32)cc1)C(=O)O
• InChI: InChI=1S/C28H29N3O7S/c1-3-37-26(28(32)33)17-20-9-11-22(12-10-20)38-16-15-31-14-13-24-25(31)18-23(19-29-24)39(34,35)27(30-36-2)21-7-5-4-6-8-21/h4-14,18-19,26H,3,15-17H2,1-2H3,(H,32,33)
• InChIKey: IOEFKJARIHBYSH-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 129.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.62
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-[6-(N-methoxy-C-phenylcarbonimidoyl)sulfonylpyrrolo[3,2-b]pyridin-1-yl]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[2-[6-(N-methoxy-C-phenylcarbonimidoyl)sulfonylpyrrolo[3,2-b]pyridin-1-yl]ethoxy]phenyl]propanoic acid (CID 173161598) is 2-ethoxy-3-[4-[2-[6-(N-methoxy-C-phenylcarbonimidoyl)sulfonylpyrrolo[3,2-b]pyridin-1-yl]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-ethoxy-3-[4-[2-[6-(N-methoxy-C-phenylcarbonimidoyl)sulfonylpyrrolo[3,2-b]pyridin-1-yl]ethoxy]phenyl]propanoic acid?

The canonical SMILES for 2-ethoxy-3-[4-[2-[6-(N-methoxy-C-phenylcarbonimidoyl)sulfonylpyrrolo[3,2-b]pyridin-1-yl]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCn2ccc3ncc(S(=O)(=O)C(=NOC)c4ccccc4)cc32)cc1)C(=O)O.

What is the InChIKey of 2-ethoxy-3-[4-[2-[6-(N-methoxy-C-phenylcarbonimidoyl)sulfonylpyrrolo[3,2-b]pyridin-1-yl]ethoxy]phenyl]propanoic acid?

The InChIKey is IOEFKJARIHBYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O7S/c1-3-37-26(28(32)33)17-20-9-11-22(12-10-20)38-16-15-31-14-13-24-25(31)18-23(19-29-24)39(34,35)27(30-36-2)21-7-5-4-6-8-21/h4-14,18-19,26H,3,15-17H2,1-2H3,(H,32,33).

What are the key properties of 2-ethoxy-3-[4-[2-[6-(N-methoxy-C-phenylcarbonimidoyl)sulfonylpyrrolo[3,2-b]pyridin-1-yl]ethoxy]phenyl]propanoic acid?

2-ethoxy-3-[4-[2-[6-(N-methoxy-C-phenylcarbonimidoyl)sulfonylpyrrolo[3,2-b]pyridin-1-yl]ethoxy]phenyl]propanoic acid has a molecular weight of 551.62 g/mol, XLogP of 3.93, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-3-[4-[2-[6-(N-methoxy-C-phenylcarbonimidoyl)sulfonylpyrrolo[3,2-b]pyridin-1-yl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 173161598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).