2-[7-[5-[3-(2-methyl-4-pyridinyl)-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,3,4,6,7-hexahydrocyclopenta[b]indol-3-yl]acetic acid

C28H23F3N4O4 — CID 70997852

About 2-[7-[5-[3-(2-methyl-4-pyridinyl)-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,3,4,6,7-hexahydrocyclopenta[b]indol-3-yl]acetic acid

2-[7-[5-[3-(2-methyl-4-pyridinyl)-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,3,4,6,7-hexahydrocyclopenta[b]indol-3-yl]acetic acid (PubChem CID 70997852) has the molecular formula C28H23F3N4O4 and a molecular weight of 536.51 g/mol. Its IUPAC name is 2-[7-[5-[3-(2-methyl-4-pyridinyl)-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,3,4,6,7-hexahydrocyclopenta[b]indol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[7-[5-[3-(2-methyl-4-pyridinyl)-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,3,4,6,7-hexahydrocyclopenta[b]indol-3-yl]acetic acid
• PubChem CID: 70997852
• Molecular Formula: C28H23F3N4O4
• Molecular Weight: 536.51 g/mol
• Exact Mass: 536.17
• IUPAC Name: 2-[7-[5-[3-(2-methyl-4-pyridinyl)-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,3,4,6,7-hexahydrocyclopenta[b]indol-3-yl]acetic acid
• SMILES: Cc1cc(-c2cc(OC(F)(F)F)cc(-c3nc(C4C=c5c6c([nH]c5=CC4)C(CC(=O)O)CC6)no3)c2)ccn1
• InChI: InChI=1S/C28H23F3N4O4/c1-14-8-15(6-7-32-14)18-9-19(11-20(10-18)38-28(29,30)31)27-34-26(35-39-27)17-3-5-23-22(12-17)21-4-2-16(13-24(36)37)25(21)33-23/h5-12,16-17,33H,2-4,13H2,1H3,(H,36,37)
• InChIKey: ALIGPUAOHYAGQK-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 114.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.51
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[7-[5-[3-(2-methyl-4-pyridinyl)-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,3,4,6,7-hexahydrocyclopenta[b]indol-3-yl]acetic acid?

The IUPAC name of 2-[7-[5-[3-(2-methyl-4-pyridinyl)-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,3,4,6,7-hexahydrocyclopenta[b]indol-3-yl]acetic acid (CID 70997852) is 2-[7-[5-[3-(2-methyl-4-pyridinyl)-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,3,4,6,7-hexahydrocyclopenta[b]indol-3-yl]acetic acid.

What is the SMILES notation for 2-[7-[5-[3-(2-methyl-4-pyridinyl)-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,3,4,6,7-hexahydrocyclopenta[b]indol-3-yl]acetic acid?

The canonical SMILES for 2-[7-[5-[3-(2-methyl-4-pyridinyl)-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,3,4,6,7-hexahydrocyclopenta[b]indol-3-yl]acetic acid is Cc1cc(-c2cc(OC(F)(F)F)cc(-c3nc(C4C=c5c6c([nH]c5=CC4)C(CC(=O)O)CC6)no3)c2)ccn1.

What is the InChIKey of 2-[7-[5-[3-(2-methyl-4-pyridinyl)-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,3,4,6,7-hexahydrocyclopenta[b]indol-3-yl]acetic acid?

The InChIKey is ALIGPUAOHYAGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N4O4/c1-14-8-15(6-7-32-14)18-9-19(11-20(10-18)38-28(29,30)31)27-34-26(35-39-27)17-3-5-23-22(12-17)21-4-2-16(13-24(36)37)25(21)33-23/h5-12,16-17,33H,2-4,13H2,1H3,(H,36,37).

What are the key properties of 2-[7-[5-[3-(2-methyl-4-pyridinyl)-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,3,4,6,7-hexahydrocyclopenta[b]indol-3-yl]acetic acid?

2-[7-[5-[3-(2-methyl-4-pyridinyl)-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,3,4,6,7-hexahydrocyclopenta[b]indol-3-yl]acetic acid has a molecular weight of 536.51 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[5-[3-(2-methyl-4-pyridinyl)-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,3,4,6,7-hexahydrocyclopenta[b]indol-3-yl]acetic acid is sourced from PubChem (CID 70997852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).