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

C23H16F3N7O4 — CID 68770577

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

2-[(3R)-6-[5-[3-(2H-tetrazol-5-yl)-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid (PubChem CID 68770577) has the molecular formula C23H16F3N7O4 and a molecular weight of 511.42 g/mol. Its IUPAC name is 2-[(3R)-6-[5-[3-(2H-tetrazol-5-yl)-5-(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-[(3R)-6-[5-[3-(2H-tetrazol-5-yl)-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
• PubChem CID: 68770577
• Molecular Formula: C23H16F3N7O4
• Molecular Weight: 511.42 g/mol
• Exact Mass: 511.12
• IUPAC Name: 2-[(3R)-6-[5-[3-(2H-tetrazol-5-yl)-5-(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(-c4cc(OC(F)(F)F)cc(-c5nn[nH]n5)c4)n3)ccc12
• InChI: InChI=1S/C23H16F3N7O4/c24-23(25,26)36-16-7-14(21-28-31-32-29-21)6-15(8-16)22-27-20(30-37-22)12-1-2-17-13(5-12)9-18-11(10-19(34)35)3-4-33(17)18/h1-2,5-9,11H,3-4,10H2,(H,34,35)(H,28,29,31,32)/t11-/m1/s1
• InChIKey: GSIICQXONKXAMH-LLVKDONJSA-N
• XLogP: 4.40
• TPSA: 144.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.42
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-6-[5-[3-(2H-tetrazol-5-yl)-5-(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-[(3R)-6-[5-[3-(2H-tetrazol-5-yl)-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid (CID 68770577) is 2-[(3R)-6-[5-[3-(2H-tetrazol-5-yl)-5-(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-[(3R)-6-[5-[3-(2H-tetrazol-5-yl)-5-(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-[(3R)-6-[5-[3-(2H-tetrazol-5-yl)-5-(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(-c4cc(OC(F)(F)F)cc(-c5nn[nH]n5)c4)n3)ccc12.

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

The InChIKey is GSIICQXONKXAMH-LLVKDONJSA-N. The full InChI is InChI=1S/C23H16F3N7O4/c24-23(25,26)36-16-7-14(21-28-31-32-29-21)6-15(8-16)22-27-20(30-37-22)12-1-2-17-13(5-12)9-18-11(10-19(34)35)3-4-33(17)18/h1-2,5-9,11H,3-4,10H2,(H,34,35)(H,28,29,31,32)/t11-/m1/s1.

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

2-[(3R)-6-[5-[3-(2H-tetrazol-5-yl)-5-(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 511.42 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-6-[5-[3-(2H-tetrazol-5-yl)-5-(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 68770577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).