2-[(3S)-6-[5-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid

C22H16F3N3O4 — CID 68770360

About 2-[(3S)-6-[5-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid

2-[(3S)-6-[5-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid (PubChem CID 68770360) has the molecular formula C22H16F3N3O4 and a molecular weight of 443.38 g/mol. Its IUPAC name is 2-[(3S)-6-[5-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S)-6-[5-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
• PubChem CID: 68770360
• Molecular Formula: C22H16F3N3O4
• Molecular Weight: 443.38 g/mol
• Exact Mass: 443.11
• IUPAC Name: 2-[(3S)-6-[5-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
• SMILES: O=C(O)C[C@@H]1CCn2c1cc1cc(-c3noc(-c4cccc(OC(F)(F)F)c4)n3)ccc12
• InChI: InChI=1S/C22H16F3N3O4/c23-22(24,25)31-16-3-1-2-14(9-16)21-26-20(27-32-21)13-4-5-17-15(8-13)10-18-12(11-19(29)30)6-7-28(17)18/h1-5,8-10,12H,6-7,11H2,(H,29,30)/t12-/m0/s1
• InChIKey: LVDHJGVYMYMZAE-LBPRGKRZSA-N
• XLogP: 5.22
• TPSA: 90.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.38
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-[5-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?

The IUPAC name of 2-[(3S)-6-[5-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid (CID 68770360) is 2-[(3S)-6-[5-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid.

What is the SMILES notation for 2-[(3S)-6-[5-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?

The canonical SMILES for 2-[(3S)-6-[5-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid is O=C(O)C[C@@H]1CCn2c1cc1cc(-c3noc(-c4cccc(OC(F)(F)F)c4)n3)ccc12.

What is the InChIKey of 2-[(3S)-6-[5-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?

The InChIKey is LVDHJGVYMYMZAE-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H16F3N3O4/c23-22(24,25)31-16-3-1-2-14(9-16)21-26-20(27-32-21)13-4-5-17-15(8-13)10-18-12(11-19(29)30)6-7-28(17)18/h1-5,8-10,12H,6-7,11H2,(H,29,30)/t12-/m0/s1.

What are the key properties of 2-[(3S)-6-[5-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?

2-[(3S)-6-[5-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid has a molecular weight of 443.38 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 2-[(3S)-6-[5-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid is sourced from PubChem (CID 68770360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).