2-[[3-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]phenyl]-1H-indazol-6-yl]sulfanyl]-N-methylbenzamide

C30H36N4O5S — CID 129015221

About 2-[[3-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]phenyl]-1H-indazol-6-yl]sulfanyl]-N-methylbenzamide

2-[[3-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]phenyl]-1H-indazol-6-yl]sulfanyl]-N-methylbenzamide (PubChem CID 129015221) has the molecular formula C30H36N4O5S and a molecular weight of 564.71 g/mol. Its IUPAC name is 2-[[3-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]phenyl]-1H-indazol-6-yl]sulfanyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 2-[[3-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]phenyl]-1H-indazol-6-yl]sulfanyl]-N-methylbenzamide
• PubChem CID: 129015221
• Molecular Formula: C30H36N4O5S
• Molecular Weight: 564.71 g/mol
• Exact Mass: 564.24
• IUPAC Name: 2-[[3-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]phenyl]-1H-indazol-6-yl]sulfanyl]-N-methylbenzamide
• SMILES: CNC(=O)c1ccccc1Sc1ccc2c(-c3ccc(NCCOCCOCCOCCOC)cc3)n[nH]c2c1
• InChI: InChI=1S/C30H36N4O5S/c1-31-30(35)26-5-3-4-6-28(26)40-24-11-12-25-27(21-24)33-34-29(25)22-7-9-23(10-8-22)32-13-14-37-17-18-39-20-19-38-16-15-36-2/h3-12,21,32H,13-20H2,1-2H3,(H,31,35)(H,33,34)
• InChIKey: SWKWXKVGFLRFMQ-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 106.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.71
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]phenyl]-1H-indazol-6-yl]sulfanyl]-N-methylbenzamide?

The IUPAC name of 2-[[3-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]phenyl]-1H-indazol-6-yl]sulfanyl]-N-methylbenzamide (CID 129015221) is 2-[[3-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]phenyl]-1H-indazol-6-yl]sulfanyl]-N-methylbenzamide.

What is the SMILES notation for 2-[[3-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]phenyl]-1H-indazol-6-yl]sulfanyl]-N-methylbenzamide?

The canonical SMILES for 2-[[3-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]phenyl]-1H-indazol-6-yl]sulfanyl]-N-methylbenzamide is CNC(=O)c1ccccc1Sc1ccc2c(-c3ccc(NCCOCCOCCOCCOC)cc3)n[nH]c2c1.

What is the InChIKey of 2-[[3-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]phenyl]-1H-indazol-6-yl]sulfanyl]-N-methylbenzamide?

The InChIKey is SWKWXKVGFLRFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O5S/c1-31-30(35)26-5-3-4-6-28(26)40-24-11-12-25-27(21-24)33-34-29(25)22-7-9-23(10-8-22)32-13-14-37-17-18-39-20-19-38-16-15-36-2/h3-12,21,32H,13-20H2,1-2H3,(H,31,35)(H,33,34).

What are the key properties of 2-[[3-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]phenyl]-1H-indazol-6-yl]sulfanyl]-N-methylbenzamide?

2-[[3-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]phenyl]-1H-indazol-6-yl]sulfanyl]-N-methylbenzamide has a molecular weight of 564.71 g/mol, XLogP of 4.85, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]phenyl]-1H-indazol-6-yl]sulfanyl]-N-methylbenzamide is sourced from PubChem (CID 129015221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).