2-[7-[5-[3-pyridin-3-yl-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,3,3a-tetrahydrocyclopenta[b]indol-3-yl]acetic acid

C27H19F3N4O4 — CID 68757960

IUPAC2-[7-[5-[3-pyridin-3-yl-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,3,3a-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
SMILESO=C(O)CC1CCC2=c3cc(-c4noc(-c5cc(OC(F)(F)F)cc(-c6cccnc6)c5)n4)ccc3=NC21
InChIInChI=1S/C27H19F3N4O4/c28-27(29,30)37-19-9-17(16-2-1-7-31-13-16)8-18(10-19)26-33-25(34-38-26)15-4-6-22-21(11-15)20-5-3-14(12-23(35)36)24(20)32-22/h1-2,4,6-11,13-14,24H,3,5,12H2,(H,35,36)
InChIKeyOSQSKLBGSCIZJU-UHFFFAOYSA-N
MW520.47 g/mol
LogP4.40
Rot. Bonds6

About 2-[7-[5-[3-pyridin-3-yl-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,3,3a-tetrahydrocyclopenta[b]indol-3-yl]acetic acid

2-[7-[5-[3-pyridin-3-yl-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,3,3a-tetrahydrocyclopenta[b]indol-3-yl]acetic acid (PubChem CID 68757960) has the molecular formula C27H19F3N4O4 and a molecular weight of 520.47 g/mol. Its IUPAC name is 2-[7-[5-[3-pyridin-3-yl-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,3,3a-tetrahydrocyclopenta[b]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[5-[3-pyridin-3-yl-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,3,3a-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
PubChem CID68757960
Molecular FormulaC27H19F3N4O4
Molecular Weight520.47 g/mol
Exact Mass520.14
IUPAC Name2-[7-[5-[3-pyridin-3-yl-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,3,3a-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
SMILESO=C(O)CC1CCC2=c3cc(-c4noc(-c5cc(OC(F)(F)F)cc(-c6cccnc6)c5)n4)ccc3=NC21
InChIInChI=1S/C27H19F3N4O4/c28-27(29,30)37-19-9-17(16-2-1-7-31-13-16)8-18(10-19)26-33-25(34-38-26)15-4-6-22-21(11-15)20-5-3-14(12-23(35)36)24(20)32-22/h1-2,4,6-11,13-14,24H,3,5,12H2,(H,35,36)
InChIKeyOSQSKLBGSCIZJU-UHFFFAOYSA-N
XLogP4.40
TPSA110.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.47
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[7-[5-[3-pyridin-3-yl-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,3,3a-tetrahydrocyclopenta[b]indol-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[5-[3-pyridin-3-yl-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,3,3a-tetrahydrocyclopenta[b]indol-3-yl]acetic acid?
The IUPAC name of 2-[7-[5-[3-pyridin-3-yl-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,3,3a-tetrahydrocyclopenta[b]indol-3-yl]acetic acid (CID 68757960) is 2-[7-[5-[3-pyridin-3-yl-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,3,3a-tetrahydrocyclopenta[b]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[7-[5-[3-pyridin-3-yl-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,3,3a-tetrahydrocyclopenta[b]indol-3-yl]acetic acid?
The canonical SMILES for 2-[7-[5-[3-pyridin-3-yl-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,3,3a-tetrahydrocyclopenta[b]indol-3-yl]acetic acid is O=C(O)CC1CCC2=c3cc(-c4noc(-c5cc(OC(F)(F)F)cc(-c6cccnc6)c5)n4)ccc3=NC21.
What is the InChIKey of 2-[7-[5-[3-pyridin-3-yl-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,3,3a-tetrahydrocyclopenta[b]indol-3-yl]acetic acid?
The InChIKey is OSQSKLBGSCIZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F3N4O4/c28-27(29,30)37-19-9-17(16-2-1-7-31-13-16)8-18(10-19)26-33-25(34-38-26)15-4-6-22-21(11-15)20-5-3-14(12-23(35)36)24(20)32-22/h1-2,4,6-11,13-14,24H,3,5,12H2,(H,35,36).
What are the key properties of 2-[7-[5-[3-pyridin-3-yl-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,3,3a-tetrahydrocyclopenta[b]indol-3-yl]acetic acid?
2-[7-[5-[3-pyridin-3-yl-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,3,3a-tetrahydrocyclopenta[b]indol-3-yl]acetic acid has a molecular weight of 520.47 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[5-[3-pyridin-3-yl-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,3,3a-tetrahydrocyclopenta[b]indol-3-yl]acetic acid is sourced from PubChem (CID 68757960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).