5-[3-[5-(3-chloro-1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]pentanoic acid

C25H26ClN3O3 — CID 157411844

IUPAC5-[3-[5-(3-chloro-1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]pentanoic acid
SMILESCc1c(CCCCC(=O)O)cccc1-c1noc(-c2ccc3c(c2)c(Cl)cn3C(C)C)n1
InChIInChI=1S/C25H26ClN3O3/c1-15(2)29-14-21(26)20-13-18(11-12-22(20)29)25-27-24(28-32-25)19-9-6-8-17(16(19)3)7-4-5-10-23(30)31/h6,8-9,11-15H,4-5,7,10H2,1-3H3,(H,30,31)
InChIKeyBOJLZNCLQFDJDD-UHFFFAOYSA-N
MW451.95 g/mol
LogP6.70
Rot. Bonds8

About 5-[3-[5-(3-chloro-1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]pentanoic acid

5-[3-[5-(3-chloro-1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]pentanoic acid (PubChem CID 157411844) has the molecular formula C25H26ClN3O3 and a molecular weight of 451.95 g/mol. Its IUPAC name is 5-[3-[5-(3-chloro-1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]pentanoic acid.

Molecular Properties

Compound Name5-[3-[5-(3-chloro-1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]pentanoic acid
PubChem CID157411844
Molecular FormulaC25H26ClN3O3
Molecular Weight451.95 g/mol
Exact Mass451.17
IUPAC Name5-[3-[5-(3-chloro-1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]pentanoic acid
SMILESCc1c(CCCCC(=O)O)cccc1-c1noc(-c2ccc3c(c2)c(Cl)cn3C(C)C)n1
InChIInChI=1S/C25H26ClN3O3/c1-15(2)29-14-21(26)20-13-18(11-12-22(20)29)25-27-24(28-32-25)19-9-6-8-17(16(19)3)7-4-5-10-23(30)31/h6,8-9,11-15H,4-5,7,10H2,1-3H3,(H,30,31)
InChIKeyBOJLZNCLQFDJDD-UHFFFAOYSA-N
XLogP6.70
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.95
LogP ≤ 56.70
H-Bond Donors ≤ 51
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-[3-[5-(3-chloro-1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]pentanoic acid?
The IUPAC name of 5-[3-[5-(3-chloro-1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]pentanoic acid (CID 157411844) is 5-[3-[5-(3-chloro-1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]pentanoic acid.
What is the SMILES notation for 5-[3-[5-(3-chloro-1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]pentanoic acid?
The canonical SMILES for 5-[3-[5-(3-chloro-1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]pentanoic acid is Cc1c(CCCCC(=O)O)cccc1-c1noc(-c2ccc3c(c2)c(Cl)cn3C(C)C)n1.
What is the InChIKey of 5-[3-[5-(3-chloro-1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]pentanoic acid?
The InChIKey is BOJLZNCLQFDJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O3/c1-15(2)29-14-21(26)20-13-18(11-12-22(20)29)25-27-24(28-32-25)19-9-6-8-17(16(19)3)7-4-5-10-23(30)31/h6,8-9,11-15H,4-5,7,10H2,1-3H3,(H,30,31).
What are the key properties of 5-[3-[5-(3-chloro-1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]pentanoic acid?
5-[3-[5-(3-chloro-1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]pentanoic acid has a molecular weight of 451.95 g/mol, XLogP of 6.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[5-(3-chloro-1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]pentanoic acid is sourced from PubChem (CID 157411844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).