5-[5-fluoro-1-(4-fluoro-3-methylphenyl)-2-propan-2-ylindol-3-yl]-1,3,4-oxadiazole-2-carboxylic acid

C21H17F2N3O3 — CID 166559029

IUPAC5-[5-fluoro-1-(4-fluoro-3-methylphenyl)-2-propan-2-ylindol-3-yl]-1,3,4-oxadiazole-2-carboxylic acid
SMILESCc1cc(-n2c(C(C)C)c(-c3nnc(C(=O)O)o3)c3cc(F)ccc32)ccc1F
InChIInChI=1S/C21H17F2N3O3/c1-10(2)18-17(19-24-25-20(29-19)21(27)28)14-9-12(22)4-7-16(14)26(18)13-5-6-15(23)11(3)8-13/h4-10H,1-3H3,(H,27,28)
InChIKeyKEFLUUFZUBKHPZ-UHFFFAOYSA-N
MW397.38 g/mol
LogP5.09
Rot. Bonds4

About 5-[5-fluoro-1-(4-fluoro-3-methylphenyl)-2-propan-2-ylindol-3-yl]-1,3,4-oxadiazole-2-carboxylic acid

5-[5-fluoro-1-(4-fluoro-3-methylphenyl)-2-propan-2-ylindol-3-yl]-1,3,4-oxadiazole-2-carboxylic acid (PubChem CID 166559029) has the molecular formula C21H17F2N3O3 and a molecular weight of 397.38 g/mol. Its IUPAC name is 5-[5-fluoro-1-(4-fluoro-3-methylphenyl)-2-propan-2-ylindol-3-yl]-1,3,4-oxadiazole-2-carboxylic acid.

Molecular Properties

Compound Name5-[5-fluoro-1-(4-fluoro-3-methylphenyl)-2-propan-2-ylindol-3-yl]-1,3,4-oxadiazole-2-carboxylic acid
PubChem CID166559029
Molecular FormulaC21H17F2N3O3
Molecular Weight397.38 g/mol
Exact Mass397.12
IUPAC Name5-[5-fluoro-1-(4-fluoro-3-methylphenyl)-2-propan-2-ylindol-3-yl]-1,3,4-oxadiazole-2-carboxylic acid
SMILESCc1cc(-n2c(C(C)C)c(-c3nnc(C(=O)O)o3)c3cc(F)ccc32)ccc1F
InChIInChI=1S/C21H17F2N3O3/c1-10(2)18-17(19-24-25-20(29-19)21(27)28)14-9-12(22)4-7-16(14)26(18)13-5-6-15(23)11(3)8-13/h4-10H,1-3H3,(H,27,28)
InChIKeyKEFLUUFZUBKHPZ-UHFFFAOYSA-N
XLogP5.09
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.38
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-fluoro-1-(4-fluoro-3-methylphenyl)-2-propan-2-ylindol-3-yl]-1,3,4-oxadiazole-2-carboxylic acid?
The IUPAC name of 5-[5-fluoro-1-(4-fluoro-3-methylphenyl)-2-propan-2-ylindol-3-yl]-1,3,4-oxadiazole-2-carboxylic acid (CID 166559029) is 5-[5-fluoro-1-(4-fluoro-3-methylphenyl)-2-propan-2-ylindol-3-yl]-1,3,4-oxadiazole-2-carboxylic acid.
What is the SMILES notation for 5-[5-fluoro-1-(4-fluoro-3-methylphenyl)-2-propan-2-ylindol-3-yl]-1,3,4-oxadiazole-2-carboxylic acid?
The canonical SMILES for 5-[5-fluoro-1-(4-fluoro-3-methylphenyl)-2-propan-2-ylindol-3-yl]-1,3,4-oxadiazole-2-carboxylic acid is Cc1cc(-n2c(C(C)C)c(-c3nnc(C(=O)O)o3)c3cc(F)ccc32)ccc1F.
What is the InChIKey of 5-[5-fluoro-1-(4-fluoro-3-methylphenyl)-2-propan-2-ylindol-3-yl]-1,3,4-oxadiazole-2-carboxylic acid?
The InChIKey is KEFLUUFZUBKHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O3/c1-10(2)18-17(19-24-25-20(29-19)21(27)28)14-9-12(22)4-7-16(14)26(18)13-5-6-15(23)11(3)8-13/h4-10H,1-3H3,(H,27,28).
What are the key properties of 5-[5-fluoro-1-(4-fluoro-3-methylphenyl)-2-propan-2-ylindol-3-yl]-1,3,4-oxadiazole-2-carboxylic acid?
5-[5-fluoro-1-(4-fluoro-3-methylphenyl)-2-propan-2-ylindol-3-yl]-1,3,4-oxadiazole-2-carboxylic acid has a molecular weight of 397.38 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-fluoro-1-(4-fluoro-3-methylphenyl)-2-propan-2-ylindol-3-yl]-1,3,4-oxadiazole-2-carboxylic acid is sourced from PubChem (CID 166559029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).