sodium 3-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate

C24H15F3N3NaO3S — CID 59318357

IUPACsodium 3-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate
SMILESO=C([O-])CCn1ccc2cc(-c3noc(-c4cc(-c5ccccc5)c(C(F)(F)F)s4)n3)ccc21.[Na+]
InChIInChI=1S/C24H16F3N3O3S.Na/c25-24(26,27)21-17(14-4-2-1-3-5-14)13-19(34-21)23-28-22(29-33-23)16-6-7-18-15(12-16)8-10-30(18)11-9-20(31)32;/h1-8,10,12-13H,9,11H2,(H,31,32);/q;+1/p-1
InChIKeyKDRSEIILPNEVLV-UHFFFAOYSA-M
MW505.45 g/mol
LogP2.25
Rot. Bonds6

About sodium 3-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate

sodium 3-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate (PubChem CID 59318357) has the molecular formula C24H15F3N3NaO3S and a molecular weight of 505.45 g/mol. Its IUPAC name is sodium 3-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate.

Molecular Properties

Compound Namesodium 3-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate
PubChem CID59318357
Molecular FormulaC24H15F3N3NaO3S
Molecular Weight505.45 g/mol
Exact Mass505.07
IUPAC Namesodium 3-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate
SMILESO=C([O-])CCn1ccc2cc(-c3noc(-c4cc(-c5ccccc5)c(C(F)(F)F)s4)n3)ccc21.[Na+]
InChIInChI=1S/C24H16F3N3O3S.Na/c25-24(26,27)21-17(14-4-2-1-3-5-14)13-19(34-21)23-28-22(29-33-23)16-6-7-18-15(12-16)8-10-30(18)11-9-20(31)32;/h1-8,10,12-13H,9,11H2,(H,31,32);/q;+1/p-1
InChIKeyKDRSEIILPNEVLV-UHFFFAOYSA-M
XLogP2.25
TPSA83.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.45
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid
CID 157349337
ethyl 4-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoate
CID 59316771
5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 4077460
sodium 3-[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate
CID 66677340
3-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate
CID 59318418
3-methyl-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole
CID 59434160
butanoic acid;4-[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid
CID 159069145
1-[[2-chloro-4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carbaldehyde
CID 89029322
3-(3-methyl-4-pyridinyl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole
CID 25110359
2-[(3R)-1-[(2R)-2-hydroxy-2-[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid
CID 66955622
2-ethyl-1-[[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
CID 69228223
3-(1H-indazol-4-yl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole
CID 141217820

Frequently Asked Questions

What is the IUPAC name of sodium 3-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate?
The IUPAC name of sodium 3-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate (CID 59318357) is sodium 3-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate.
What is the SMILES notation for sodium 3-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate?
The canonical SMILES for sodium 3-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate is O=C([O-])CCn1ccc2cc(-c3noc(-c4cc(-c5ccccc5)c(C(F)(F)F)s4)n3)ccc21.[Na+].
What is the InChIKey of sodium 3-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate?
The InChIKey is KDRSEIILPNEVLV-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H16F3N3O3S.Na/c25-24(26,27)21-17(14-4-2-1-3-5-14)13-19(34-21)23-28-22(29-33-23)16-6-7-18-15(12-16)8-10-30(18)11-9-20(31)32;/h1-8,10,12-13H,9,11H2,(H,31,32);/q;+1/p-1.
What are the key properties of sodium 3-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate?
sodium 3-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate has a molecular weight of 505.45 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate is sourced from PubChem (CID 59318357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).