3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-4-fluoro-1-methylindol-3-yl]propanoic acid

C23H21ClFN3O4 — CID 44547758

IUPAC3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-4-fluoro-1-methylindol-3-yl]propanoic acid
SMILESCC(C)Oc1ccc(-c2nc(-c3ccc(F)c4c(CCC(=O)O)cn(C)c34)no2)cc1Cl
InChIInChI=1S/C23H21ClFN3O4/c1-12(2)31-18-8-4-13(10-16(18)24)23-26-22(27-32-23)15-6-7-17(25)20-14(5-9-19(29)30)11-28(3)21(15)20/h4,6-8,10-12H,5,9H2,1-3H3,(H,29,30)
InChIKeyVALKWDICZBYUGG-UHFFFAOYSA-N
MW457.89 g/mol
LogP5.49
Rot. Bonds7

About 3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-4-fluoro-1-methylindol-3-yl]propanoic acid

3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-4-fluoro-1-methylindol-3-yl]propanoic acid (PubChem CID 44547758) has the molecular formula C23H21ClFN3O4 and a molecular weight of 457.89 g/mol. Its IUPAC name is 3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-4-fluoro-1-methylindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-4-fluoro-1-methylindol-3-yl]propanoic acid
PubChem CID44547758
Molecular FormulaC23H21ClFN3O4
Molecular Weight457.89 g/mol
Exact Mass457.12
IUPAC Name3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-4-fluoro-1-methylindol-3-yl]propanoic acid
SMILESCC(C)Oc1ccc(-c2nc(-c3ccc(F)c4c(CCC(=O)O)cn(C)c34)no2)cc1Cl
InChIInChI=1S/C23H21ClFN3O4/c1-12(2)31-18-8-4-13(10-16(18)24)23-26-22(27-32-23)15-6-7-17(25)20-14(5-9-19(29)30)11-28(3)21(15)20/h4,6-8,10-12H,5,9H2,1-3H3,(H,29,30)
InChIKeyVALKWDICZBYUGG-UHFFFAOYSA-N
XLogP5.49
TPSA90.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.89
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-4-fluoro-1-methylindol-3-yl]propanoic acid?
The IUPAC name of 3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-4-fluoro-1-methylindol-3-yl]propanoic acid (CID 44547758) is 3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-4-fluoro-1-methylindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-4-fluoro-1-methylindol-3-yl]propanoic acid?
The canonical SMILES for 3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-4-fluoro-1-methylindol-3-yl]propanoic acid is CC(C)Oc1ccc(-c2nc(-c3ccc(F)c4c(CCC(=O)O)cn(C)c34)no2)cc1Cl.
What is the InChIKey of 3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-4-fluoro-1-methylindol-3-yl]propanoic acid?
The InChIKey is VALKWDICZBYUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN3O4/c1-12(2)31-18-8-4-13(10-16(18)24)23-26-22(27-32-23)15-6-7-17(25)20-14(5-9-19(29)30)11-28(3)21(15)20/h4,6-8,10-12H,5,9H2,1-3H3,(H,29,30).
What are the key properties of 3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-4-fluoro-1-methylindol-3-yl]propanoic acid?
3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-4-fluoro-1-methylindol-3-yl]propanoic acid has a molecular weight of 457.89 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-4-fluoro-1-methylindol-3-yl]propanoic acid is sourced from PubChem (CID 44547758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).