Methyl 5-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-5-fluoroindole-3-carbonyl]-1,2,4-oxadiazole-3-carboxylate;methyl 5-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-5-fluoroindole-3-carbonyl]-1,2,4-thiadiazole-3-carboxylate;methyl 5-(5-fluoro-1H-indole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate;methyl 5-[5-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,2,4-oxadiazole-3-carboxylate;methyl 5-[5-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,2,4-thiadiazole-3-carboxylate

C₈₅H₇₄F₅N₁₇O₂₇S₃ — CID 159876847

About Methyl 5-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-5-fluoroindole-3-carbonyl]-1,2,4-oxadiazole-3-carboxylate;methyl 5-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-5-fluoroindole-3-carbonyl]-1,2,4-thiadiazole-3-carboxylate;methyl 5-(5-fluoro-1H-indole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate;methyl 5-[5-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,2,4-oxadiazole-3-carboxylate;methyl 5-[5-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-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-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-5-fluoroindole-3-carbonyl]-1,2,4-thiadiazole-3-carboxylate;methyl 5-(5-fluoro-1H-indole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate;methyl 5-[5-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,2,4-oxadiazole-3-carboxylate;methyl 5-[5-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,2,4-thiadiazole-3-carboxylate (PubChem CID 159876847) has the molecular formula C₈₅H₇₄F₅N₁₇O₂₇S₃ and a molecular weight of 1956.81 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-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-5-fluoroindole-3-carbonyl]-1,2,4-thiadiazole-3-carboxylate;methyl 5-(5-fluoro-1H-indole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate;methyl 5-[5-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,2,4-oxadiazole-3-carboxylate;methyl 5-[5-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-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-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-5-fluoroindole-3-carbonyl]-1,2,4-thiadiazole-3-carboxylate;methyl 5-(5-fluoro-1H-indole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate;methyl 5-[5-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,2,4-oxadiazole-3-carboxylate;methyl 5-[5-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,2,4-thiadiazole-3-carboxylate
• PubChem CID: 159876847
• Molecular Formula: C₈₅H₇₄F₅N₁₇O₂₇S₃
• Molecular Weight: 1956.81 g/mol
• Exact Mass: 1955.40
• IUPAC Name: methyl 5-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-5-fluoroindole-3-carbonyl]-1,2,4-oxadiazole-3-carboxylate;methyl 5-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-5-fluoroindole-3-carbonyl]-1,2,4-thiadiazole-3-carboxylate;methyl 5-(5-fluoro-1H-indole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate;methyl 5-[5-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,2,4-oxadiazole-3-carboxylate;methyl 5-[5-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,2,4-thiadiazole-3-carboxylate
• SMILES: COC(=O)COCn1cc(C(=O)c2nc(C(=O)OC)no2)c2cc(F)ccc21.COC(=O)COCn1cc(C(=O)c2nc(C(=O)OC)ns2)c2cc(F)ccc21.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)c2cn(COC(=O)C(N)C(C)C)c3ccc(F)cc23)n1
• InChI: InChI=1S/C19H19FN4O6.C19H19FN4O5S.C17H14FN3O7.C17H14FN3O6S.C13H8FN3O3S/c2*1-9(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;2*1-25-13(22)7-27-8-21-6-11(10-5-9(18)3-4-12(10)21)14(23)16-19-15(20-28-16)17(24)26-2;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*4-7,9,14H,8,21H2,1-3H3;2*3-6H,7-8H2,1-2H3;2-5,15H,1H3
• InChIKey: NSZZCBDEXFPESN-UHFFFAOYSA-N
• XLogP: 9.10
• TPSA: 583.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 46
• Rotatable Bonds: 31
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1956.81
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	46

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-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-5-fluoroindole-3-carbonyl]-1,2,4-thiadiazole-3-carboxylate;methyl 5-(5-fluoro-1H-indole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate;methyl 5-[5-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,2,4-oxadiazole-3-carboxylate;methyl 5-[5-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-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-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-5-fluoroindole-3-carbonyl]-1,2,4-thiadiazole-3-carboxylate;methyl 5-(5-fluoro-1H-indole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate;methyl 5-[5-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,2,4-oxadiazole-3-carboxylate;methyl 5-[5-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,2,4-thiadiazole-3-carboxylate (CID 159876847) is methyl 5-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-5-fluoroindole-3-carbonyl]-1,2,4-oxadiazole-3-carboxylate;methyl 5-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-5-fluoroindole-3-carbonyl]-1,2,4-thiadiazole-3-carboxylate;methyl 5-(5-fluoro-1H-indole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate;methyl 5-[5-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,2,4-oxadiazole-3-carboxylate;methyl 5-[5-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-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-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-5-fluoroindole-3-carbonyl]-1,2,4-thiadiazole-3-carboxylate;methyl 5-(5-fluoro-1H-indole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate;methyl 5-[5-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,2,4-oxadiazole-3-carboxylate;methyl 5-[5-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-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-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-5-fluoroindole-3-carbonyl]-1,2,4-thiadiazole-3-carboxylate;methyl 5-(5-fluoro-1H-indole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate;methyl 5-[5-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,2,4-oxadiazole-3-carboxylate;methyl 5-[5-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,2,4-thiadiazole-3-carboxylate is COC(=O)COCn1cc(C(=O)c2nc(C(=O)OC)no2)c2cc(F)ccc21.COC(=O)COCn1cc(C(=O)c2nc(C(=O)OC)ns2)c2cc(F)ccc21.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)c2cn(COC(=O)C(N)C(C)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-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-5-fluoroindole-3-carbonyl]-1,2,4-thiadiazole-3-carboxylate;methyl 5-(5-fluoro-1H-indole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate;methyl 5-[5-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,2,4-oxadiazole-3-carboxylate;methyl 5-[5-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,2,4-thiadiazole-3-carboxylate?

The InChIKey is NSZZCBDEXFPESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O6.C19H19FN4O5S.C17H14FN3O7.C17H14FN3O6S.C13H8FN3O3S/c2*1-9(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;2*1-25-13(22)7-27-8-21-6-11(10-5-9(18)3-4-12(10)21)14(23)16-19-15(20-28-16)17(24)26-2;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*4-7,9,14H,8,21H2,1-3H3;2*3-6H,7-8H2,1-2H3;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-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-5-fluoroindole-3-carbonyl]-1,2,4-thiadiazole-3-carboxylate;methyl 5-(5-fluoro-1H-indole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate;methyl 5-[5-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,2,4-oxadiazole-3-carboxylate;methyl 5-[5-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-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-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-5-fluoroindole-3-carbonyl]-1,2,4-thiadiazole-3-carboxylate;methyl 5-(5-fluoro-1H-indole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate;methyl 5-[5-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,2,4-oxadiazole-3-carboxylate;methyl 5-[5-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,2,4-thiadiazole-3-carboxylate has a molecular weight of 1956.81 g/mol, XLogP of 9.10, 31 rotatable bonds, 3 hydrogen bond donors, and 46 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-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-5-fluoroindole-3-carbonyl]-1,2,4-thiadiazole-3-carboxylate;methyl 5-(5-fluoro-1H-indole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate;methyl 5-[5-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,2,4-oxadiazole-3-carboxylate;methyl 5-[5-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,2,4-thiadiazole-3-carboxylate is sourced from PubChem (CID 159876847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159876847 — identifiers, structure, computed properties (public domain)

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