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

C24H24ClN3O4 — CID 44548061

IUPAC5-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]pentanoic acid
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c(CCCCC(=O)O)c[nH]c34)no2)cc1Cl
InChIInChI=1S/C24H24ClN3O4/c1-14(2)31-20-11-10-15(12-19(20)25)24-27-23(28-32-24)18-8-5-7-17-16(13-26-22(17)18)6-3-4-9-21(29)30/h5,7-8,10-14,26H,3-4,6,9H2,1-2H3,(H,29,30)
InChIKeyGVBSKMDFLOGPRD-UHFFFAOYSA-N
MW453.93 g/mol
LogP6.12
Rot. Bonds9

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

5-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]pentanoic acid (PubChem CID 44548061) has the molecular formula C24H24ClN3O4 and a molecular weight of 453.93 g/mol. Its IUPAC name is 5-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]pentanoic acid.

Molecular Properties

Compound Name5-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]pentanoic acid
PubChem CID44548061
Molecular FormulaC24H24ClN3O4
Molecular Weight453.93 g/mol
Exact Mass453.15
IUPAC Name5-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]pentanoic acid
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c(CCCCC(=O)O)c[nH]c34)no2)cc1Cl
InChIInChI=1S/C24H24ClN3O4/c1-14(2)31-20-11-10-15(12-19(20)25)24-27-23(28-32-24)18-8-5-7-17-16(13-26-22(17)18)6-3-4-9-21(29)30/h5,7-8,10-14,26H,3-4,6,9H2,1-2H3,(H,29,30)
InChIKeyGVBSKMDFLOGPRD-UHFFFAOYSA-N
XLogP6.12
TPSA101.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.93
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]pentanoic acid?
The IUPAC name of 5-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]pentanoic acid (CID 44548061) is 5-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]pentanoic acid.
What is the SMILES notation for 5-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]pentanoic acid?
The canonical SMILES for 5-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]pentanoic acid is CC(C)Oc1ccc(-c2nc(-c3cccc4c(CCCCC(=O)O)c[nH]c34)no2)cc1Cl.
What is the InChIKey of 5-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]pentanoic acid?
The InChIKey is GVBSKMDFLOGPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O4/c1-14(2)31-20-11-10-15(12-19(20)25)24-27-23(28-32-24)18-8-5-7-17-16(13-26-22(17)18)6-3-4-9-21(29)30/h5,7-8,10-14,26H,3-4,6,9H2,1-2H3,(H,29,30).
What are the key properties of 5-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]pentanoic acid?
5-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]pentanoic acid has a molecular weight of 453.93 g/mol, XLogP of 6.12, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]pentanoic acid is sourced from PubChem (CID 44548061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).