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

C53H47F3N10O18S2 — CID 158359806

About methyl 5-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-5-fluoroindole-3-carbonyl]-1,2,4-thiadiazole-3-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-thiadiazole-3-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 158359806) has the molecular formula C53H47F3N10O18S2 and a molecular weight of 1233.14 g/mol. Its IUPAC name is methyl 5-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-5-fluoroindole-3-carbonyl]-1,2,4-thiadiazole-3-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-thiadiazole-3-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: 158359806
• Molecular Formula: C53H47F3N10O18S2
• Molecular Weight: 1233.14 g/mol
• Exact Mass: 1232.25
• IUPAC Name: methyl 5-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-5-fluoroindole-3-carbonyl]-1,2,4-thiadiazole-3-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)c1nsc(C(=O)c2cn(COC(=O)C(N)C(C)C)c3ccc(F)cc23)n1
• InChI: InChI=1S/C19H19FN4O5S.C17H14FN3O7.C17H14FN3O6S/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;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/h4-7,9,14H,8,21H2,1-3H3;2*3-6H,7-8H2,1-2H3
• InChIKey: GTIGAOQNDPQSAJ-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 358.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 30
• Rotatable Bonds: 21
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1233.14
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	30

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-thiadiazole-3-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-thiadiazole-3-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 158359806) is methyl 5-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-5-fluoroindole-3-carbonyl]-1,2,4-thiadiazole-3-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-thiadiazole-3-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-thiadiazole-3-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)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-thiadiazole-3-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 GTIGAOQNDPQSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O5S.C17H14FN3O7.C17H14FN3O6S/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;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/h4-7,9,14H,8,21H2,1-3H3;2*3-6H,7-8H2,1-2H3.

What are the key properties of methyl 5-[1-[(2-amino-3-methylbutanoyl)oxymethyl]-5-fluoroindole-3-carbonyl]-1,2,4-thiadiazole-3-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-thiadiazole-3-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 1233.14 g/mol, XLogP of 5.26, 21 rotatable bonds, 1 hydrogen bond donors, and 30 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-thiadiazole-3-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 158359806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).