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-methoxy-1H-indole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate;methyl 5-(5-methoxy-1-methylindole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate

C₆₉H₆₆N₁₂O₂₁S₃ — CID 158356522

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-methoxy-1H-indole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate;methyl 5-(5-methoxy-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-methoxy-1H-indole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate;methyl 5-(5-methoxy-1-methylindole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate (PubChem CID 158356522) has the molecular formula C₆₉H₆₆N₁₂O₂₁S₃ and a molecular weight of 1495.55 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-methoxy-1H-indole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate;methyl 5-(5-methoxy-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-methoxy-1H-indole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate;methyl 5-(5-methoxy-1-methylindole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate
• PubChem CID: 158356522
• Molecular Formula: C₆₉H₆₆N₁₂O₂₁S₃
• Molecular Weight: 1495.55 g/mol
• Exact Mass: 1494.36
• 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-methoxy-1H-indole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate;methyl 5-(5-methoxy-1-methylindole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate
• SMILES: COC(=O)c1nnc(C(=O)c2cn(COC(=O)C(C)(C)C)c3ccc(OC)cc23)o1.COC(=O)c1nsc(C(=O)c2c[nH]c3ccc(OC)cc23)n1.COC(=O)c1nsc(C(=O)c2cn(C)c3ccc(OC)cc23)n1.COC(=O)c1nsc(C(=O)c2cn(COC(=O)C(C)(C)C)c3ccc(OC)cc23)n1
• InChI: InChI=1S/C20H21N3O7.C20H21N3O6S.C15H13N3O4S.C14H11N3O4S/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;1-18-7-10(9-6-8(21-2)4-5-11(9)18)12(19)14-16-13(17-23-14)15(20)22-3;1-20-7-3-4-10-8(5-7)9(6-15-10)11(18)13-16-12(17-22-13)14(19)21-2/h2*6-9H,10H2,1-5H3;4-7H,1-3H3;3-6,15H,1-2H3
• InChIKey: GSYDZYXWMDSNAL-UHFFFAOYSA-N
• XLogP: 9.76
• TPSA: 409.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 35
• Rotatable Bonds: 20
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1495.55
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	35

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-methoxy-1H-indole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate;methyl 5-(5-methoxy-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-methoxy-1H-indole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate;methyl 5-(5-methoxy-1-methylindole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate (CID 158356522) 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-methoxy-1H-indole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate;methyl 5-(5-methoxy-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-methoxy-1H-indole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate;methyl 5-(5-methoxy-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-methoxy-1H-indole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate;methyl 5-(5-methoxy-1-methylindole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate is COC(=O)c1nnc(C(=O)c2cn(COC(=O)C(C)(C)C)c3ccc(OC)cc23)o1.COC(=O)c1nsc(C(=O)c2c[nH]c3ccc(OC)cc23)n1.COC(=O)c1nsc(C(=O)c2cn(C)c3ccc(OC)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-methoxy-1H-indole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate;methyl 5-(5-methoxy-1-methylindole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate?

The InChIKey is GSYDZYXWMDSNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O7.C20H21N3O6S.C15H13N3O4S.C14H11N3O4S/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;1-18-7-10(9-6-8(21-2)4-5-11(9)18)12(19)14-16-13(17-23-14)15(20)22-3;1-20-7-3-4-10-8(5-7)9(6-15-10)11(18)13-16-12(17-22-13)14(19)21-2/h2*6-9H,10H2,1-5H3;4-7H,1-3H3;3-6,15H,1-2H3.

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-methoxy-1H-indole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate;methyl 5-(5-methoxy-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-methoxy-1H-indole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate;methyl 5-(5-methoxy-1-methylindole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate has a molecular weight of 1495.55 g/mol, XLogP of 9.76, 20 rotatable bonds, 1 hydrogen bond donors, and 35 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-methoxy-1H-indole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate;methyl 5-(5-methoxy-1-methylindole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate is sourced from PubChem (CID 158356522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158356522 — identifiers, structure, computed properties (public domain)

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