Methyl 5-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-5-fluoroindole-3-carbonyl]-1,2,4-oxadiazole-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

C₇₂H₅₃F₅N₁₆O₁₈S₄ — CID 158028673

About Methyl 5-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-5-fluoroindole-3-carbonyl]-1,2,4-oxadiazole-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-amino-3-methylbutanoyl)oxymethyl]-5-fluoroindole-3-carbonyl]-1,2,4-oxadiazole-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 158028673) has the molecular formula C₇₂H₅₃F₅N₁₆O₁₈S₄ and a molecular weight of 1653.57 g/mol. Its IUPAC name is methyl 5-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-5-fluoroindole-3-carbonyl]-1,2,4-oxadiazole-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-amino-3-methylbutanoyl)oxymethyl]-5-fluoroindole-3-carbonyl]-1,2,4-oxadiazole-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: 158028673
• Molecular Formula: C₇₂H₅₃F₅N₁₆O₁₈S₄
• Molecular Weight: 1653.57 g/mol
• Exact Mass: 1652.25
• IUPAC Name: methyl 5-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-5-fluoroindole-3-carbonyl]-1,2,4-oxadiazole-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)c1noc(C(=O)c2cn(COC(=O)C(N)C(C)C)c3ccc(F)cc23)n1.COC(=O)c1nsc(C(=O)c2c[nH]c3ccc(F)cc23)n1.COC(=O)c1nsc(C(=O)c2cn(C)c3ccc(F)cc23)n1
• InChI: InChI=1S/C19H19FN4O6.C14H10FN3O3S.3C13H8FN3O3S/c1-9(2)14(21)18(26)29-8-24-7-12(11-6-10(20)4-5-13(11)24)15(25)17-22-16(23-30-17)19(27)28-3;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/h4-7,9,14H,8,21H2,1-3H3;3-6H,1-2H3;3*2-5,15H,1H3
• InChIKey: FGXJWYSMTAPFPI-UHFFFAOYSA-N
• XLogP: 10.38
• TPSA: 468.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 35
• Rotatable Bonds: 19
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1653.57
LogP ≤ 5	10.38
H-Bond Donors ≤ 5	4
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-amino-3-methylbutanoyl)oxymethyl]-5-fluoroindole-3-carbonyl]-1,2,4-oxadiazole-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-amino-3-methylbutanoyl)oxymethyl]-5-fluoroindole-3-carbonyl]-1,2,4-oxadiazole-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 158028673) is methyl 5-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-5-fluoroindole-3-carbonyl]-1,2,4-oxadiazole-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-amino-3-methylbutanoyl)oxymethyl]-5-fluoroindole-3-carbonyl]-1,2,4-oxadiazole-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-amino-3-methylbutanoyl)oxymethyl]-5-fluoroindole-3-carbonyl]-1,2,4-oxadiazole-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)c1noc(C(=O)c2cn(COC(=O)C(N)C(C)C)c3ccc(F)cc23)n1.COC(=O)c1nsc(C(=O)c2c[nH]c3ccc(F)cc23)n1.COC(=O)c1nsc(C(=O)c2cn(C)c3ccc(F)cc23)n1.

What is the InChIKey of Methyl 5-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-5-fluoroindole-3-carbonyl]-1,2,4-oxadiazole-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 FGXJWYSMTAPFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O6.C14H10FN3O3S.3C13H8FN3O3S/c1-9(2)14(21)18(26)29-8-24-7-12(11-6-10(20)4-5-13(11)24)15(25)17-22-16(23-30-17)19(27)28-3;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/h4-7,9,14H,8,21H2,1-3H3;3-6H,1-2H3;3*2-5,15H,1H3.

What are the key properties of Methyl 5-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-5-fluoroindole-3-carbonyl]-1,2,4-oxadiazole-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-amino-3-methylbutanoyl)oxymethyl]-5-fluoroindole-3-carbonyl]-1,2,4-oxadiazole-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 1653.57 g/mol, XLogP of 10.38, 19 rotatable bonds, 4 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 5-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-5-fluoroindole-3-carbonyl]-1,2,4-oxadiazole-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 158028673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158028673 — identifiers, structure, computed properties (public domain)

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