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

C24H24ClN3O4 — CID 44547909

IUPAC3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-ethylindol-3-yl]propanoic acid
SMILESCCn1cc(CCC(=O)O)c2cccc(-c3noc(-c4ccc(OC(C)C)c(Cl)c4)n3)c21
InChIInChI=1S/C24H24ClN3O4/c1-4-28-13-16(9-11-21(29)30)17-6-5-7-18(22(17)28)23-26-24(32-27-23)15-8-10-20(19(25)12-15)31-14(2)3/h5-8,10,12-14H,4,9,11H2,1-3H3,(H,29,30)
InChIKeyGGLSCUIIPMWGGH-UHFFFAOYSA-N
MW453.93 g/mol
LogP5.84
Rot. Bonds8

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

3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-ethylindol-3-yl]propanoic acid (PubChem CID 44547909) has the molecular formula C24H24ClN3O4 and a molecular weight of 453.93 g/mol. Its IUPAC name is 3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-ethylindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-ethylindol-3-yl]propanoic acid
PubChem CID44547909
Molecular FormulaC24H24ClN3O4
Molecular Weight453.93 g/mol
Exact Mass453.15
IUPAC Name3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-ethylindol-3-yl]propanoic acid
SMILESCCn1cc(CCC(=O)O)c2cccc(-c3noc(-c4ccc(OC(C)C)c(Cl)c4)n3)c21
InChIInChI=1S/C24H24ClN3O4/c1-4-28-13-16(9-11-21(29)30)17-6-5-7-18(22(17)28)23-26-24(32-27-23)15-8-10-20(19(25)12-15)31-14(2)3/h5-8,10,12-14H,4,9,11H2,1-3H3,(H,29,30)
InChIKeyGGLSCUIIPMWGGH-UHFFFAOYSA-N
XLogP5.84
TPSA90.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.93
LogP ≤ 55.84
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]-1-ethylindol-3-yl]propanoic acid?
The IUPAC name of 3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-ethylindol-3-yl]propanoic acid (CID 44547909) is 3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-ethylindol-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]-1-ethylindol-3-yl]propanoic acid?
The canonical SMILES for 3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-ethylindol-3-yl]propanoic acid is CCn1cc(CCC(=O)O)c2cccc(-c3noc(-c4ccc(OC(C)C)c(Cl)c4)n3)c21.
What is the InChIKey of 3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-ethylindol-3-yl]propanoic acid?
The InChIKey is GGLSCUIIPMWGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O4/c1-4-28-13-16(9-11-21(29)30)17-6-5-7-18(22(17)28)23-26-24(32-27-23)15-8-10-20(19(25)12-15)31-14(2)3/h5-8,10,12-14H,4,9,11H2,1-3H3,(H,29,30).
What are the key properties of 3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-ethylindol-3-yl]propanoic acid?
3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-ethylindol-3-yl]propanoic acid has a molecular weight of 453.93 g/mol, XLogP of 5.84, 8 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]-1-ethylindol-3-yl]propanoic acid is sourced from PubChem (CID 44547909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).