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

C₆₈H₅₁N₁₅O₁₈S₄ — CID 161242207

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

Methyl 5-(1H-indole-3-carbonyl)-1,3,4-oxadiazole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate;methyl 5-(5-methoxy-1H-indole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate;methyl 5-(5-methoxy-1-methylindole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate (PubChem CID 161242207) has the molecular formula C₆₈H₅₁N₁₅O₁₈S₄ and a molecular weight of 1494.51 g/mol. Its IUPAC name is methyl 5-(1H-indole-3-carbonyl)-1,3,4-oxadiazole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate;methyl 5-(5-methoxy-1H-indole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate;methyl 5-(5-methoxy-1-methylindole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

• Compound Name: Methyl 5-(1H-indole-3-carbonyl)-1,3,4-oxadiazole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate;methyl 5-(5-methoxy-1H-indole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate;methyl 5-(5-methoxy-1-methylindole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate
• PubChem CID: 161242207
• Molecular Formula: C₆₈H₅₁N₁₅O₁₈S₄
• Molecular Weight: 1494.51 g/mol
• Exact Mass: 1493.24
• IUPAC Name: methyl 5-(1H-indole-3-carbonyl)-1,3,4-oxadiazole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate;methyl 5-(5-methoxy-1H-indole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate;methyl 5-(5-methoxy-1-methylindole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate
• SMILES: COC(=O)c1nnc(C(=O)c2c[nH]c3ccc(OC)cc23)s1.COC(=O)c1nnc(C(=O)c2c[nH]c3ccccc23)o1.COC(=O)c1nnc(C(=O)c2c[nH]c3ccccc23)s1.COC(=O)c1nnc(C(=O)c2cn(C)c3ccc(OC)cc23)s1.COC(=O)c1nsc(C(=O)c2c[nH]c3ccccc23)n1
• InChI: InChI=1S/C15H13N3O4S.C14H11N3O4S.C13H9N3O4.2C13H9N3O3S/c1-18-7-10(9-6-8(21-2)4-5-11(9)18)12(19)13-16-17-14(23-13)15(20)22-3;1-20-7-3-4-10-8(5-7)9(6-15-10)11(18)12-16-17-13(22-12)14(19)21-2;1-19-13(18)12-16-15-11(20-12)10(17)8-6-14-9-5-3-2-4-7(8)9;1-19-13(18)11-15-12(20-16-11)10(17)8-6-14-9-5-3-2-4-7(8)9;1-19-13(18)12-16-15-11(20-12)10(17)8-6-14-9-5-3-2-4-7(8)9/h4-7H,1-3H3;3-6,15H,1-2H3;3*2-6,14H,1H3
• InChIKey: VADVIHNIPDHWCT-UHFFFAOYSA-N
• XLogP: 9.74
• TPSA: 445.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 33
• Rotatable Bonds: 17
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1494.51
LogP ≤ 5	9.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Methyl 5-(1H-indole-3-carbonyl)-1,3,4-oxadiazole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate;methyl 5-(5-methoxy-1H-indole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate;methyl 5-(5-methoxy-1-methylindole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate?

The IUPAC name of Methyl 5-(1H-indole-3-carbonyl)-1,3,4-oxadiazole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate;methyl 5-(5-methoxy-1H-indole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate;methyl 5-(5-methoxy-1-methylindole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate (CID 161242207) is methyl 5-(1H-indole-3-carbonyl)-1,3,4-oxadiazole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate;methyl 5-(5-methoxy-1H-indole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate;methyl 5-(5-methoxy-1-methylindole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate.

What is the SMILES notation for Methyl 5-(1H-indole-3-carbonyl)-1,3,4-oxadiazole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate;methyl 5-(5-methoxy-1H-indole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate;methyl 5-(5-methoxy-1-methylindole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate?

The canonical SMILES for Methyl 5-(1H-indole-3-carbonyl)-1,3,4-oxadiazole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate;methyl 5-(5-methoxy-1H-indole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate;methyl 5-(5-methoxy-1-methylindole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate is COC(=O)c1nnc(C(=O)c2c[nH]c3ccc(OC)cc23)s1.COC(=O)c1nnc(C(=O)c2c[nH]c3ccccc23)o1.COC(=O)c1nnc(C(=O)c2c[nH]c3ccccc23)s1.COC(=O)c1nnc(C(=O)c2cn(C)c3ccc(OC)cc23)s1.COC(=O)c1nsc(C(=O)c2c[nH]c3ccccc23)n1.

What is the InChIKey of Methyl 5-(1H-indole-3-carbonyl)-1,3,4-oxadiazole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate;methyl 5-(5-methoxy-1H-indole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate;methyl 5-(5-methoxy-1-methylindole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate?

The InChIKey is VADVIHNIPDHWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4S.C14H11N3O4S.C13H9N3O4.2C13H9N3O3S/c1-18-7-10(9-6-8(21-2)4-5-11(9)18)12(19)13-16-17-14(23-13)15(20)22-3;1-20-7-3-4-10-8(5-7)9(6-15-10)11(18)12-16-17-13(22-12)14(19)21-2;1-19-13(18)12-16-15-11(20-12)10(17)8-6-14-9-5-3-2-4-7(8)9;1-19-13(18)11-15-12(20-16-11)10(17)8-6-14-9-5-3-2-4-7(8)9;1-19-13(18)12-16-15-11(20-12)10(17)8-6-14-9-5-3-2-4-7(8)9/h4-7H,1-3H3;3-6,15H,1-2H3;3*2-6,14H,1H3.

What are the key properties of Methyl 5-(1H-indole-3-carbonyl)-1,3,4-oxadiazole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate;methyl 5-(5-methoxy-1H-indole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate;methyl 5-(5-methoxy-1-methylindole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate?

Methyl 5-(1H-indole-3-carbonyl)-1,3,4-oxadiazole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate;methyl 5-(5-methoxy-1H-indole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate;methyl 5-(5-methoxy-1-methylindole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 1494.51 g/mol, XLogP of 9.74, 17 rotatable bonds, 4 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 5-(1H-indole-3-carbonyl)-1,3,4-oxadiazole-2-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1,2,4-thiadiazole-3-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate;methyl 5-(5-methoxy-1H-indole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate;methyl 5-(5-methoxy-1-methylindole-3-carbonyl)-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 161242207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 161242207 — identifiers, structure, computed properties (public domain)

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