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

C22H19Cl2N3O4 — CID 70696401

IUPAC3-[3-chloro-4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3c(Cl)cn4CCC(=O)O)no2)cc1Cl
InChIInChI=1S/C22H19Cl2N3O4/c1-12(2)30-18-7-6-13(10-15(18)23)22-25-21(26-31-22)14-4-3-5-17-20(14)16(24)11-27(17)9-8-19(28)29/h3-7,10-12H,8-9H2,1-2H3,(H,28,29)
InChIKeyYHRPPRVBABKUAH-UHFFFAOYSA-N
MW460.32 g/mol
LogP5.93
Rot. Bonds7

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

3-[3-chloro-4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid (PubChem CID 70696401) has the molecular formula C22H19Cl2N3O4 and a molecular weight of 460.32 g/mol. Its IUPAC name is 3-[3-chloro-4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-chloro-4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid
PubChem CID70696401
Molecular FormulaC22H19Cl2N3O4
Molecular Weight460.32 g/mol
Exact Mass459.08
IUPAC Name3-[3-chloro-4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3c(Cl)cn4CCC(=O)O)no2)cc1Cl
InChIInChI=1S/C22H19Cl2N3O4/c1-12(2)30-18-7-6-13(10-15(18)23)22-25-21(26-31-22)14-4-3-5-17-20(14)16(24)11-27(17)9-8-19(28)29/h3-7,10-12H,8-9H2,1-2H3,(H,28,29)
InChIKeyYHRPPRVBABKUAH-UHFFFAOYSA-N
XLogP5.93
TPSA90.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.32
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid?
The IUPAC name of 3-[3-chloro-4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid (CID 70696401) is 3-[3-chloro-4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-chloro-4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid?
The canonical SMILES for 3-[3-chloro-4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid is CC(C)Oc1ccc(-c2nc(-c3cccc4c3c(Cl)cn4CCC(=O)O)no2)cc1Cl.
What is the InChIKey of 3-[3-chloro-4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid?
The InChIKey is YHRPPRVBABKUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N3O4/c1-12(2)30-18-7-6-13(10-15(18)23)22-25-21(26-31-22)14-4-3-5-17-20(14)16(24)11-27(17)9-8-19(28)29/h3-7,10-12H,8-9H2,1-2H3,(H,28,29).
What are the key properties of 3-[3-chloro-4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid?
3-[3-chloro-4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid has a molecular weight of 460.32 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid is sourced from PubChem (CID 70696401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).