4-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]butanoic acid

C23H22ClN3O4 — CID 44548059

IUPAC4-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]butanoic acid
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c(CCCC(=O)O)c[nH]c34)no2)cc1Cl
InChIInChI=1S/C23H22ClN3O4/c1-13(2)30-19-10-9-14(11-18(19)24)23-26-22(27-31-23)17-7-4-6-16-15(12-25-21(16)17)5-3-8-20(28)29/h4,6-7,9-13,25H,3,5,8H2,1-2H3,(H,28,29)
InChIKeySCECTVMQNLKRKN-UHFFFAOYSA-N
MW439.90 g/mol
LogP5.73
Rot. Bonds8

About 4-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]butanoic acid

4-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]butanoic acid (PubChem CID 44548059) has the molecular formula C23H22ClN3O4 and a molecular weight of 439.90 g/mol. Its IUPAC name is 4-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]butanoic acid
PubChem CID44548059
Molecular FormulaC23H22ClN3O4
Molecular Weight439.90 g/mol
Exact Mass439.13
IUPAC Name4-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]butanoic acid
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c(CCCC(=O)O)c[nH]c34)no2)cc1Cl
InChIInChI=1S/C23H22ClN3O4/c1-13(2)30-19-10-9-14(11-18(19)24)23-26-22(27-31-23)17-7-4-6-16-15(12-25-21(16)17)5-3-8-20(28)29/h4,6-7,9-13,25H,3,5,8H2,1-2H3,(H,28,29)
InChIKeySCECTVMQNLKRKN-UHFFFAOYSA-N
XLogP5.73
TPSA101.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.90
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]butanoic acid?
The IUPAC name of 4-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]butanoic acid (CID 44548059) is 4-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]butanoic acid.
What is the SMILES notation for 4-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]butanoic acid?
The canonical SMILES for 4-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]butanoic acid is CC(C)Oc1ccc(-c2nc(-c3cccc4c(CCCC(=O)O)c[nH]c34)no2)cc1Cl.
What is the InChIKey of 4-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]butanoic acid?
The InChIKey is SCECTVMQNLKRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O4/c1-13(2)30-19-10-9-14(11-18(19)24)23-26-22(27-31-23)17-7-4-6-16-15(12-25-21(16)17)5-3-8-20(28)29/h4,6-7,9-13,25H,3,5,8H2,1-2H3,(H,28,29).
What are the key properties of 4-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]butanoic acid?
4-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]butanoic acid has a molecular weight of 439.90 g/mol, XLogP of 5.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]butanoic acid is sourced from PubChem (CID 44548059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).