[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-1-yl]methyl 3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoate

C33H38N4O7S — CID 176838545

About [6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-1-yl]methyl 3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoate

[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-1-yl]methyl 3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoate (PubChem CID 176838545) has the molecular formula C33H38N4O7S and a molecular weight of 634.76 g/mol. Its IUPAC name is [6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-1-yl]methyl 3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: [6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-1-yl]methyl 3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoate
• PubChem CID: 176838545
• Molecular Formula: C33H38N4O7S
• Molecular Weight: 634.76 g/mol
• Exact Mass: 634.25
• IUPAC Name: [6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-1-yl]methyl 3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoate
• SMILES: CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)nn(COC(=O)CCOCCOCCOCCOC)c2c1
• InChI: InChI=1S/C33H38N4O7S/c1-34-33(39)28-8-3-4-9-31(28)45-26-11-12-27-29(13-10-25-7-5-6-15-35-25)36-37(30(27)23-26)24-44-32(38)14-16-41-19-20-43-22-21-42-18-17-40-2/h3-13,15,23H,14,16-22,24H2,1-2H3,(H,34,39)/b13-10+
• InChIKey: SUDIGBQFTDUNMV-JLHYYAGUSA-N
• XLogP: 4.70
• TPSA: 123.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.76
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-1-yl]methyl 3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoate?

The IUPAC name of [6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-1-yl]methyl 3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoate (CID 176838545) is [6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-1-yl]methyl 3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoate.

What is the SMILES notation for [6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-1-yl]methyl 3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoate?

The canonical SMILES for [6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-1-yl]methyl 3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoate is CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)nn(COC(=O)CCOCCOCCOCCOC)c2c1.

What is the InChIKey of [6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-1-yl]methyl 3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoate?

The InChIKey is SUDIGBQFTDUNMV-JLHYYAGUSA-N. The full InChI is InChI=1S/C33H38N4O7S/c1-34-33(39)28-8-3-4-9-31(28)45-26-11-12-27-29(13-10-25-7-5-6-15-35-25)36-37(30(27)23-26)24-44-32(38)14-16-41-19-20-43-22-21-42-18-17-40-2/h3-13,15,23H,14,16-22,24H2,1-2H3,(H,34,39)/b13-10+.

What are the key properties of [6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-1-yl]methyl 3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoate?

[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-1-yl]methyl 3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoate has a molecular weight of 634.76 g/mol, XLogP of 4.70, 19 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-1-yl]methyl 3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoate is sourced from PubChem (CID 176838545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).