Methyl 2-[6-fluoro-1-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate

C₂₄H₂₇FN₂O₉S — CID 153430861

About Methyl 2-[6-fluoro-1-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate

Methyl 2-[6-fluoro-1-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate (PubChem CID 153430861) has the molecular formula C₂₄H₂₇FN₂O₉S and a molecular weight of 538.55 g/mol. Its IUPAC name is methyl 2-[6-fluoro-1-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: Methyl 2-[6-fluoro-1-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate
• PubChem CID: 153430861
• Molecular Formula: C₂₄H₂₇FN₂O₉S
• Molecular Weight: 538.55 g/mol
• Exact Mass: 538.14
• IUPAC Name: methyl 2-[6-fluoro-1-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate
• SMILES: COCCOCCOCCOCC(=O)OCn1cc(C(=O)c2nc(C(=O)OC)cs2)c2ccc(F)cc21
• InChI: InChI=1S/C24H27FN2O9S/c1-31-5-6-33-7-8-34-9-10-35-13-21(28)36-15-27-12-18(17-4-3-16(25)11-20(17)27)22(29)23-26-19(14-37-23)24(30)32-2/h3-4,11-12,14H,5-10,13,15H2,1-2H3
• InChIKey: ABZHGSJGTWYITO-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 124.41 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.55
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Methyl 2-[6-fluoro-1-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?

The IUPAC name of Methyl 2-[6-fluoro-1-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate (CID 153430861) is methyl 2-[6-fluoro-1-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for Methyl 2-[6-fluoro-1-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?

The canonical SMILES for Methyl 2-[6-fluoro-1-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate is COCCOCCOCCOCC(=O)OCn1cc(C(=O)c2nc(C(=O)OC)cs2)c2ccc(F)cc21.

What is the InChIKey of Methyl 2-[6-fluoro-1-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?

The InChIKey is ABZHGSJGTWYITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O9S/c1-31-5-6-33-7-8-34-9-10-35-13-21(28)36-15-27-12-18(17-4-3-16(25)11-20(17)27)22(29)23-26-19(14-37-23)24(30)32-2/h3-4,11-12,14H,5-10,13,15H2,1-2H3.

What are the key properties of Methyl 2-[6-fluoro-1-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?

Methyl 2-[6-fluoro-1-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate has a molecular weight of 538.55 g/mol, XLogP of 2.45, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 2-[6-fluoro-1-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 153430861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153430861 — identifiers, structure, computed properties (public domain)

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