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

C23H22ClN3O4 — CID 44547316

IUPAC3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]propanoic acid
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c(CCC(=O)O)cn(C)c34)no2)cc1Cl
InChIInChI=1S/C23H22ClN3O4/c1-13(2)30-19-9-7-14(11-18(19)24)23-25-22(26-31-23)17-6-4-5-16-15(8-10-20(28)29)12-27(3)21(16)17/h4-7,9,11-13H,8,10H2,1-3H3,(H,28,29)
InChIKeyQQACDOZRGVIYQB-UHFFFAOYSA-N
MW439.90 g/mol
LogP5.35
Rot. Bonds7

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

3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]propanoic acid (PubChem CID 44547316) has the molecular formula C23H22ClN3O4 and a molecular weight of 439.90 g/mol. Its IUPAC name is 3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]propanoic acid
PubChem CID44547316
Molecular FormulaC23H22ClN3O4
Molecular Weight439.90 g/mol
Exact Mass439.13
IUPAC Name3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]propanoic acid
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c(CCC(=O)O)cn(C)c34)no2)cc1Cl
InChIInChI=1S/C23H22ClN3O4/c1-13(2)30-19-9-7-14(11-18(19)24)23-25-22(26-31-23)17-6-4-5-16-15(8-10-20(28)29)12-27(3)21(16)17/h4-7,9,11-13H,8,10H2,1-3H3,(H,28,29)
InChIKeyQQACDOZRGVIYQB-UHFFFAOYSA-N
XLogP5.35
TPSA90.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.90
LogP ≤ 55.35
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-methylindol-3-yl]propanoic acid?
The IUPAC name of 3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]propanoic acid (CID 44547316) is 3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-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]-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]-1-methylindol-3-yl]propanoic acid is CC(C)Oc1ccc(-c2nc(-c3cccc4c(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]-1-methylindol-3-yl]propanoic acid?
The InChIKey is QQACDOZRGVIYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O4/c1-13(2)30-19-9-7-14(11-18(19)24)23-25-22(26-31-23)17-6-4-5-16-15(8-10-20(28)29)12-27(3)21(16)17/h4-7,9,11-13H,8,10H2,1-3H3,(H,28,29).
What are the key properties of 3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]propanoic acid?
3-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]propanoic acid has a molecular weight of 439.90 g/mol, XLogP of 5.35, 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]-1-methylindol-3-yl]propanoic acid is sourced from PubChem (CID 44547316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).