(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate

C21H21N3O5S — CID 18130489

About (5-ethyl-1,3,4-oxadiazol-2-yl)methyl 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate

(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate (PubChem CID 18130489) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is (5-ethyl-1,3,4-oxadiazol-2-yl)methyl 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate.

Molecular Properties

• Compound Name: (5-ethyl-1,3,4-oxadiazol-2-yl)methyl 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
• PubChem CID: 18130489
• Molecular Formula: C21H21N3O5S
• Molecular Weight: 427.48 g/mol
• Exact Mass: 427.12
• IUPAC Name: (5-ethyl-1,3,4-oxadiazol-2-yl)methyl 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
• SMILES: CCc1nnc(COC(=O)c2cccc(S(=O)(=O)N3c4ccccc4CC3C)c2)o1
• InChI: InChI=1S/C21H21N3O5S/c1-3-19-22-23-20(29-19)13-28-21(25)16-8-6-9-17(12-16)30(26,27)24-14(2)11-15-7-4-5-10-18(15)24/h4-10,12,14H,3,11,13H2,1-2H3
• InChIKey: HELUEXQMFBDLLO-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 102.60 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.48
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5-ethyl-1,3,4-oxadiazol-2-yl)methyl 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate?

The IUPAC name of (5-ethyl-1,3,4-oxadiazol-2-yl)methyl 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate (CID 18130489) is (5-ethyl-1,3,4-oxadiazol-2-yl)methyl 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate.

What is the SMILES notation for (5-ethyl-1,3,4-oxadiazol-2-yl)methyl 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate?

The canonical SMILES for (5-ethyl-1,3,4-oxadiazol-2-yl)methyl 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate is CCc1nnc(COC(=O)c2cccc(S(=O)(=O)N3c4ccccc4CC3C)c2)o1.

What is the InChIKey of (5-ethyl-1,3,4-oxadiazol-2-yl)methyl 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate?

The InChIKey is HELUEXQMFBDLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S/c1-3-19-22-23-20(29-19)13-28-21(25)16-8-6-9-17(12-16)30(26,27)24-14(2)11-15-7-4-5-10-18(15)24/h4-10,12,14H,3,11,13H2,1-2H3.

What are the key properties of (5-ethyl-1,3,4-oxadiazol-2-yl)methyl 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate?

(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate has a molecular weight of 427.48 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5-ethyl-1,3,4-oxadiazol-2-yl)methyl 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate is sourced from PubChem (CID 18130489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).