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

C22H17F3N4O4 — CID 89174896

IUPAC2-[7-[5-[3-amino-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
SMILESNc1cc(OC(F)(F)F)cc(-c2nc(-c3ccc4[nH]c5c(c4c3)CCC5CC(=O)O)no2)c1
InChIInChI=1S/C22H17F3N4O4/c23-22(24,25)32-14-6-12(5-13(26)9-14)21-28-20(29-33-21)11-2-4-17-16(7-11)15-3-1-10(8-18(30)31)19(15)27-17/h2,4-7,9-10,27H,1,3,8,26H2,(H,30,31)
InChIKeyYIAYCYJACCZHLS-UHFFFAOYSA-N
MW458.40 g/mol
LogP4.87
Rot. Bonds5

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

2-[7-[5-[3-amino-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid (PubChem CID 89174896) has the molecular formula C22H17F3N4O4 and a molecular weight of 458.40 g/mol. Its IUPAC name is 2-[7-[5-[3-amino-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[5-[3-amino-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
PubChem CID89174896
Molecular FormulaC22H17F3N4O4
Molecular Weight458.40 g/mol
Exact Mass458.12
IUPAC Name2-[7-[5-[3-amino-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
SMILESNc1cc(OC(F)(F)F)cc(-c2nc(-c3ccc4[nH]c5c(c4c3)CCC5CC(=O)O)no2)c1
InChIInChI=1S/C22H17F3N4O4/c23-22(24,25)32-14-6-12(5-13(26)9-14)21-28-20(29-33-21)11-2-4-17-16(7-11)15-3-1-10(8-18(30)31)19(15)27-17/h2,4-7,9-10,27H,1,3,8,26H2,(H,30,31)
InChIKeyYIAYCYJACCZHLS-UHFFFAOYSA-N
XLogP4.87
TPSA127.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.40
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[7-[5-[3-pyridin-2-yl-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
CID 68553906
2-[7-[5-[6-(propylamino)-4-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
CID 59549222
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
[2-[7-[5-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetyl] 2-[7-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetate
CID 90891944
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
2-[(3R)-7-methoxy-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
CID 170699545
2-[(3S)-6-[5-[3-cyano-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
CID 68772399
2-[7-[4-[3-cyano-5-(trifluoromethoxy)phenyl]-1,3-diazet-2-yl]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]-N-oxoacetamide
CID 162556853
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
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
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
2-[(3R)-7-[[4-methyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
CID 166820740

Frequently Asked Questions

What is the IUPAC name of 2-[7-[5-[3-amino-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid?
The IUPAC name of 2-[7-[5-[3-amino-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid (CID 89174896) is 2-[7-[5-[3-amino-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[7-[5-[3-amino-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid?
The canonical SMILES for 2-[7-[5-[3-amino-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid is Nc1cc(OC(F)(F)F)cc(-c2nc(-c3ccc4[nH]c5c(c4c3)CCC5CC(=O)O)no2)c1.
What is the InChIKey of 2-[7-[5-[3-amino-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid?
The InChIKey is YIAYCYJACCZHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O4/c23-22(24,25)32-14-6-12(5-13(26)9-14)21-28-20(29-33-21)11-2-4-17-16(7-11)15-3-1-10(8-18(30)31)19(15)27-17/h2,4-7,9-10,27H,1,3,8,26H2,(H,30,31).
What are the key properties of 2-[7-[5-[3-amino-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid?
2-[7-[5-[3-amino-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid has a molecular weight of 458.40 g/mol, XLogP of 4.87, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[5-[3-amino-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid is sourced from PubChem (CID 89174896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).