3-[2-[3-[5-(3-chloro-1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]propanoic acid

C24H25ClN4O3 — CID 158955697

About 3-[2-[3-[5-(3-chloro-1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]propanoic acid

3-[2-[3-[5-(3-chloro-1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]propanoic acid (PubChem CID 158955697) has the molecular formula C24H25ClN4O3 and a molecular weight of 452.94 g/mol. Its IUPAC name is 3-[2-[3-[5-(3-chloro-1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[3-[5-(3-chloro-1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]propanoic acid
• PubChem CID: 158955697
• Molecular Formula: C24H25ClN4O3
• Molecular Weight: 452.94 g/mol
• Exact Mass: 452.16
• IUPAC Name: 3-[2-[3-[5-(3-chloro-1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]propanoic acid
• SMILES: CC(C)n1cc(Cl)c2cc(-c3nc(-c4cccc(CCNCCC(=O)O)c4)no3)ccc21
• InChI: InChI=1S/C24H25ClN4O3/c1-15(2)29-14-20(25)19-13-18(6-7-21(19)29)24-27-23(28-32-24)17-5-3-4-16(12-17)8-10-26-11-9-22(30)31/h3-7,12-15,26H,8-11H2,1-2H3,(H,30,31)
• InChIKey: JLZAXBBSXWEEQS-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 93.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.94
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[5-(3-chloro-1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]propanoic acid?

The IUPAC name of 3-[2-[3-[5-(3-chloro-1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]propanoic acid (CID 158955697) is 3-[2-[3-[5-(3-chloro-1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]propanoic acid.

What is the SMILES notation for 3-[2-[3-[5-(3-chloro-1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]propanoic acid?

The canonical SMILES for 3-[2-[3-[5-(3-chloro-1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]propanoic acid is CC(C)n1cc(Cl)c2cc(-c3nc(-c4cccc(CCNCCC(=O)O)c4)no3)ccc21.

What is the InChIKey of 3-[2-[3-[5-(3-chloro-1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]propanoic acid?

The InChIKey is JLZAXBBSXWEEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O3/c1-15(2)29-14-20(25)19-13-18(6-7-21(19)29)24-27-23(28-32-24)17-5-3-4-16(12-17)8-10-26-11-9-22(30)31/h3-7,12-15,26H,8-11H2,1-2H3,(H,30,31).

What are the key properties of 3-[2-[3-[5-(3-chloro-1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]propanoic acid?

3-[2-[3-[5-(3-chloro-1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]propanoic acid has a molecular weight of 452.94 g/mol, XLogP of 5.20, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[5-(3-chloro-1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]propanoic acid is sourced from PubChem (CID 158955697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).