ethyl 2-[7-[5-(2-chloro-6-methyl-4-pyridinyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetate

C23H21ClN4O3 — CID 87407433

About ethyl 2-[7-[5-(2-chloro-6-methyl-4-pyridinyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetate

ethyl 2-[7-[5-(2-chloro-6-methyl-4-pyridinyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetate (PubChem CID 87407433) has the molecular formula C23H21ClN4O3 and a molecular weight of 436.90 g/mol. Its IUPAC name is ethyl 2-[7-[5-(2-chloro-6-methyl-4-pyridinyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[7-[5-(2-chloro-6-methyl-4-pyridinyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetate
• PubChem CID: 87407433
• Molecular Formula: C23H21ClN4O3
• Molecular Weight: 436.90 g/mol
• Exact Mass: 436.13
• IUPAC Name: ethyl 2-[7-[5-(2-chloro-6-methyl-4-pyridinyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetate
• SMILES: CCOC(=O)CC1CCc2c1[nH]c1ccc(-c3noc(-c4cc(C)nc(Cl)c4)n3)cc21
• InChI: InChI=1S/C23H21ClN4O3/c1-3-30-20(29)11-13-4-6-16-17-9-14(5-7-18(17)26-21(13)16)22-27-23(31-28-22)15-8-12(2)25-19(24)10-15/h5,7-10,13,26H,3-4,6,11H2,1-2H3
• InChIKey: LUDAKMATASIOPM-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 93.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.90
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-[5-(2-chloro-6-methyl-4-pyridinyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetate?

The IUPAC name of ethyl 2-[7-[5-(2-chloro-6-methyl-4-pyridinyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetate (CID 87407433) is ethyl 2-[7-[5-(2-chloro-6-methyl-4-pyridinyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetate.

What is the SMILES notation for ethyl 2-[7-[5-(2-chloro-6-methyl-4-pyridinyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetate?

The canonical SMILES for ethyl 2-[7-[5-(2-chloro-6-methyl-4-pyridinyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetate is CCOC(=O)CC1CCc2c1[nH]c1ccc(-c3noc(-c4cc(C)nc(Cl)c4)n3)cc21.

What is the InChIKey of ethyl 2-[7-[5-(2-chloro-6-methyl-4-pyridinyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetate?

The InChIKey is LUDAKMATASIOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O3/c1-3-30-20(29)11-13-4-6-16-17-9-14(5-7-18(17)26-21(13)16)22-27-23(31-28-22)15-8-12(2)25-19(24)10-15/h5,7-10,13,26H,3-4,6,11H2,1-2H3.

What are the key properties of ethyl 2-[7-[5-(2-chloro-6-methyl-4-pyridinyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetate?

ethyl 2-[7-[5-(2-chloro-6-methyl-4-pyridinyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetate has a molecular weight of 436.90 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[7-[5-(2-chloro-6-methyl-4-pyridinyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetate is sourced from PubChem (CID 87407433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).