Methyl 5-[1-(2,2-dimethylpropanoyloxymethyl)-5-methoxyindole-3-carbonyl]-1,3,4-oxadiazole-2-carboxylate;methyl 5-[1-(2,2-dimethylpropanoyloxymethyl)-5-methoxyindole-3-carbonyl]-1,2,4-thiadiazole-3-carboxylate;methyl 5-(5-fluoro-1H-indole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate;bis(methyl 5-(5-fluoro-1H-indole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate);methyl 5-(5-fluoro-1-methylindole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate

C₉₃H₇₆F₄N₁₈O₂₅S₅ — CID 158437734

About Methyl 5-[1-(2,2-dimethylpropanoyloxymethyl)-5-methoxyindole-3-carbonyl]-1,3,4-oxadiazole-2-carboxylate;methyl 5-[1-(2,2-dimethylpropanoyloxymethyl)-5-methoxyindole-3-carbonyl]-1,2,4-thiadiazole-3-carboxylate;methyl 5-(5-fluoro-1H-indole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate;bis(methyl 5-(5-fluoro-1H-indole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate);methyl 5-(5-fluoro-1-methylindole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate

Methyl 5-[1-(2,2-dimethylpropanoyloxymethyl)-5-methoxyindole-3-carbonyl]-1,3,4-oxadiazole-2-carboxylate;methyl 5-[1-(2,2-dimethylpropanoyloxymethyl)-5-methoxyindole-3-carbonyl]-1,2,4-thiadiazole-3-carboxylate;methyl 5-(5-fluoro-1H-indole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate;bis(methyl 5-(5-fluoro-1H-indole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate);methyl 5-(5-fluoro-1-methylindole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate (PubChem CID 158437734) has the molecular formula C₉₃H₇₆F₄N₁₈O₂₅S₅ and a molecular weight of 2082.06 g/mol. Its IUPAC name is methyl 5-[1-(2,2-dimethylpropanoyloxymethyl)-5-methoxyindole-3-carbonyl]-1,3,4-oxadiazole-2-carboxylate;methyl 5-[1-(2,2-dimethylpropanoyloxymethyl)-5-methoxyindole-3-carbonyl]-1,2,4-thiadiazole-3-carboxylate;methyl 5-(5-fluoro-1H-indole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate;bis(methyl 5-(5-fluoro-1H-indole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate);methyl 5-(5-fluoro-1-methylindole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate.

Molecular Properties

• Compound Name: Methyl 5-[1-(2,2-dimethylpropanoyloxymethyl)-5-methoxyindole-3-carbonyl]-1,3,4-oxadiazole-2-carboxylate;methyl 5-[1-(2,2-dimethylpropanoyloxymethyl)-5-methoxyindole-3-carbonyl]-1,2,4-thiadiazole-3-carboxylate;methyl 5-(5-fluoro-1H-indole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate;bis(methyl 5-(5-fluoro-1H-indole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate);methyl 5-(5-fluoro-1-methylindole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate
• PubChem CID: 158437734
• Molecular Formula: C₉₃H₇₆F₄N₁₈O₂₅S₅
• Molecular Weight: 2082.06 g/mol
• Exact Mass: 2080.38
• IUPAC Name: methyl 5-[1-(2,2-dimethylpropanoyloxymethyl)-5-methoxyindole-3-carbonyl]-1,3,4-oxadiazole-2-carboxylate;methyl 5-[1-(2,2-dimethylpropanoyloxymethyl)-5-methoxyindole-3-carbonyl]-1,2,4-thiadiazole-3-carboxylate;methyl 5-(5-fluoro-1H-indole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate;bis(methyl 5-(5-fluoro-1H-indole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate);methyl 5-(5-fluoro-1-methylindole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate
• SMILES: COC(=O)c1nnc(C(=O)c2c[nH]c3ccc(F)cc23)s1.COC(=O)c1nnc(C(=O)c2c[nH]c3ccc(F)cc23)s1.COC(=O)c1nnc(C(=O)c2cn(COC(=O)C(C)(C)C)c3ccc(OC)cc23)o1.COC(=O)c1nsc(C(=O)c2c[nH]c3ccc(F)cc23)n1.COC(=O)c1nsc(C(=O)c2cn(C)c3ccc(F)cc23)n1.COC(=O)c1nsc(C(=O)c2cn(COC(=O)C(C)(C)C)c3ccc(OC)cc23)n1
• InChI: InChI=1S/C20H21N3O7.C20H21N3O6S.C14H10FN3O3S.3C13H8FN3O3S/c1-20(2,3)19(26)29-10-23-9-13(12-8-11(27-4)6-7-14(12)23)15(24)16-21-22-17(30-16)18(25)28-5;1-20(2,3)19(26)29-10-23-9-13(12-8-11(27-4)6-7-14(12)23)15(24)17-21-16(22-30-17)18(25)28-5;1-18-6-9(8-5-7(15)3-4-10(8)18)11(19)13-16-12(17-22-13)14(20)21-2;1-20-13(19)11-16-12(21-17-11)10(18)8-5-15-9-3-2-6(14)4-7(8)9;2*1-20-13(19)12-17-16-11(21-12)10(18)8-5-15-9-3-2-6(14)4-7(8)9/h2*6-9H,10H2,1-5H3;3-6H,1-2H3;3*2-5,15H,1H3
• InChIKey: HCLAYHHEGOQBAH-UHFFFAOYSA-N
• XLogP: 14.38
• TPSA: 561.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 45
• Rotatable Bonds: 24
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2082.06
LogP ≤ 5	14.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methyl 5-[1-(2,2-dimethylpropanoyloxymethyl)-5-methoxyindole-3-carbonyl]-1,3,4-oxadiazole-2-carboxylate;methyl 5-[1-(2,2-dimethylpropanoyloxymethyl)-5-methoxyindole-3-carbonyl]-1,2,4-thiadiazole-3-carboxylate;methyl 5-(5-fluoro-1H-indole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate;bis(methyl 5-(5-fluoro-1H-indole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate);methyl 5-(5-fluoro-1-methylindole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate?

The IUPAC name of Methyl 5-[1-(2,2-dimethylpropanoyloxymethyl)-5-methoxyindole-3-carbonyl]-1,3,4-oxadiazole-2-carboxylate;methyl 5-[1-(2,2-dimethylpropanoyloxymethyl)-5-methoxyindole-3-carbonyl]-1,2,4-thiadiazole-3-carboxylate;methyl 5-(5-fluoro-1H-indole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate;bis(methyl 5-(5-fluoro-1H-indole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate);methyl 5-(5-fluoro-1-methylindole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate (CID 158437734) is methyl 5-[1-(2,2-dimethylpropanoyloxymethyl)-5-methoxyindole-3-carbonyl]-1,3,4-oxadiazole-2-carboxylate;methyl 5-[1-(2,2-dimethylpropanoyloxymethyl)-5-methoxyindole-3-carbonyl]-1,2,4-thiadiazole-3-carboxylate;methyl 5-(5-fluoro-1H-indole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate;bis(methyl 5-(5-fluoro-1H-indole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate);methyl 5-(5-fluoro-1-methylindole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate.

What is the SMILES notation for Methyl 5-[1-(2,2-dimethylpropanoyloxymethyl)-5-methoxyindole-3-carbonyl]-1,3,4-oxadiazole-2-carboxylate;methyl 5-[1-(2,2-dimethylpropanoyloxymethyl)-5-methoxyindole-3-carbonyl]-1,2,4-thiadiazole-3-carboxylate;methyl 5-(5-fluoro-1H-indole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate;bis(methyl 5-(5-fluoro-1H-indole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate);methyl 5-(5-fluoro-1-methylindole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate?

The canonical SMILES for Methyl 5-[1-(2,2-dimethylpropanoyloxymethyl)-5-methoxyindole-3-carbonyl]-1,3,4-oxadiazole-2-carboxylate;methyl 5-[1-(2,2-dimethylpropanoyloxymethyl)-5-methoxyindole-3-carbonyl]-1,2,4-thiadiazole-3-carboxylate;methyl 5-(5-fluoro-1H-indole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate;bis(methyl 5-(5-fluoro-1H-indole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate);methyl 5-(5-fluoro-1-methylindole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate is COC(=O)c1nnc(C(=O)c2c[nH]c3ccc(F)cc23)s1.COC(=O)c1nnc(C(=O)c2c[nH]c3ccc(F)cc23)s1.COC(=O)c1nnc(C(=O)c2cn(COC(=O)C(C)(C)C)c3ccc(OC)cc23)o1.COC(=O)c1nsc(C(=O)c2c[nH]c3ccc(F)cc23)n1.COC(=O)c1nsc(C(=O)c2cn(C)c3ccc(F)cc23)n1.COC(=O)c1nsc(C(=O)c2cn(COC(=O)C(C)(C)C)c3ccc(OC)cc23)n1.

What is the InChIKey of Methyl 5-[1-(2,2-dimethylpropanoyloxymethyl)-5-methoxyindole-3-carbonyl]-1,3,4-oxadiazole-2-carboxylate;methyl 5-[1-(2,2-dimethylpropanoyloxymethyl)-5-methoxyindole-3-carbonyl]-1,2,4-thiadiazole-3-carboxylate;methyl 5-(5-fluoro-1H-indole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate;bis(methyl 5-(5-fluoro-1H-indole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate);methyl 5-(5-fluoro-1-methylindole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate?

The InChIKey is HCLAYHHEGOQBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O7.C20H21N3O6S.C14H10FN3O3S.3C13H8FN3O3S/c1-20(2,3)19(26)29-10-23-9-13(12-8-11(27-4)6-7-14(12)23)15(24)16-21-22-17(30-16)18(25)28-5;1-20(2,3)19(26)29-10-23-9-13(12-8-11(27-4)6-7-14(12)23)15(24)17-21-16(22-30-17)18(25)28-5;1-18-6-9(8-5-7(15)3-4-10(8)18)11(19)13-16-12(17-22-13)14(20)21-2;1-20-13(19)11-16-12(21-17-11)10(18)8-5-15-9-3-2-6(14)4-7(8)9;2*1-20-13(19)12-17-16-11(21-12)10(18)8-5-15-9-3-2-6(14)4-7(8)9/h2*6-9H,10H2,1-5H3;3-6H,1-2H3;3*2-5,15H,1H3.

What are the key properties of Methyl 5-[1-(2,2-dimethylpropanoyloxymethyl)-5-methoxyindole-3-carbonyl]-1,3,4-oxadiazole-2-carboxylate;methyl 5-[1-(2,2-dimethylpropanoyloxymethyl)-5-methoxyindole-3-carbonyl]-1,2,4-thiadiazole-3-carboxylate;methyl 5-(5-fluoro-1H-indole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate;bis(methyl 5-(5-fluoro-1H-indole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate);methyl 5-(5-fluoro-1-methylindole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate?

Methyl 5-[1-(2,2-dimethylpropanoyloxymethyl)-5-methoxyindole-3-carbonyl]-1,3,4-oxadiazole-2-carboxylate;methyl 5-[1-(2,2-dimethylpropanoyloxymethyl)-5-methoxyindole-3-carbonyl]-1,2,4-thiadiazole-3-carboxylate;methyl 5-(5-fluoro-1H-indole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate;bis(methyl 5-(5-fluoro-1H-indole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate);methyl 5-(5-fluoro-1-methylindole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate has a molecular weight of 2082.06 g/mol, XLogP of 14.38, 24 rotatable bonds, 3 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 5-[1-(2,2-dimethylpropanoyloxymethyl)-5-methoxyindole-3-carbonyl]-1,3,4-oxadiazole-2-carboxylate;methyl 5-[1-(2,2-dimethylpropanoyloxymethyl)-5-methoxyindole-3-carbonyl]-1,2,4-thiadiazole-3-carboxylate;methyl 5-(5-fluoro-1H-indole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate;bis(methyl 5-(5-fluoro-1H-indole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate);methyl 5-(5-fluoro-1-methylindole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate is sourced from PubChem (CID 158437734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158437734 — identifiers, structure, computed properties (public domain)

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