2-[5-[5-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]acetic acid

C21H17F3N4O4 — CID 70920782

IUPAC2-[5-[5-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]acetic acid
SMILESCC(C)Oc1ncc(-c2nc(-c3ccc4[nH]c(CC(=O)O)cc4c3)no2)cc1C(F)(F)F
InChIInChI=1S/C21H17F3N4O4/c1-10(2)31-20-15(21(22,23)24)7-13(9-25-20)19-27-18(28-32-19)11-3-4-16-12(5-11)6-14(26-16)8-17(29)30/h3-7,9-10,26H,8H2,1-2H3,(H,29,30)
InChIKeyCEODCDGKRKVOBB-UHFFFAOYSA-N
MW446.39 g/mol
LogP4.71
Rot. Bonds6

About 2-[5-[5-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]acetic acid

2-[5-[5-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]acetic acid (PubChem CID 70920782) has the molecular formula C21H17F3N4O4 and a molecular weight of 446.39 g/mol. Its IUPAC name is 2-[5-[5-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[5-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]acetic acid
PubChem CID70920782
Molecular FormulaC21H17F3N4O4
Molecular Weight446.39 g/mol
Exact Mass446.12
IUPAC Name2-[5-[5-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]acetic acid
SMILESCC(C)Oc1ncc(-c2nc(-c3ccc4[nH]c(CC(=O)O)cc4c3)no2)cc1C(F)(F)F
InChIInChI=1S/C21H17F3N4O4/c1-10(2)31-20-15(21(22,23)24)7-13(9-25-20)19-27-18(28-32-19)11-3-4-16-12(5-11)6-14(26-16)8-17(29)30/h3-7,9-10,26H,8H2,1-2H3,(H,29,30)
InChIKeyCEODCDGKRKVOBB-UHFFFAOYSA-N
XLogP4.71
TPSA114.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.39
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[5-[5-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]acetic acid with MolForge

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Related Compounds

2-[5-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-indol-3-yl]ethanamine
CID 11725312
3-[7-(5-{5-chloro-6-[(1-methylethyl)oxy]-3-pyridinyl}-1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]propanoic acid
CID 44547603
3-(7-{5-[6-[(1-methylethyl)oxy]-5-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl}-1H-indol-3-yl)propanoic acid
CID 44547605
2-[5-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-indol-3-yl]ethanamine
CID 10247152
3-[7-[5-(5-methyl-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]propanoic acid
CID 44547606
3-(7-{5-[6-[(1-methylethyl)oxy]-5-(methyloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl}-1H-indol-3-yl)propanoic acid
CID 44547608
5-(1H-Indole-5-yl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole
CID 118730566
5-(3-(6-isopropoxypyridin-2-yl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-amine
CID 68356738
5-(1H-indol-5-yl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 155511009
3-(1H-indol-5-yl)-5-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 162661036
3-(4-cyclopentyloxyphenyl)-5-(1H-indol-5-yl)-1,2,4-oxadiazole
CID 134344652
N-[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-amine
CID 96514685

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]acetic acid?
The IUPAC name of 2-[5-[5-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]acetic acid (CID 70920782) is 2-[5-[5-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[5-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]acetic acid?
The canonical SMILES for 2-[5-[5-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]acetic acid is CC(C)Oc1ncc(-c2nc(-c3ccc4[nH]c(CC(=O)O)cc4c3)no2)cc1C(F)(F)F.
What is the InChIKey of 2-[5-[5-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]acetic acid?
The InChIKey is CEODCDGKRKVOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O4/c1-10(2)31-20-15(21(22,23)24)7-13(9-25-20)19-27-18(28-32-19)11-3-4-16-12(5-11)6-14(26-16)8-17(29)30/h3-7,9-10,26H,8H2,1-2H3,(H,29,30).
What are the key properties of 2-[5-[5-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]acetic acid?
2-[5-[5-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]acetic acid has a molecular weight of 446.39 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-[6-propan-2-yloxy-5-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]acetic acid is sourced from PubChem (CID 70920782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).