3-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]-1,2,4-oxadiazol-5-yl]-2-(fluoroamino)propanal

C28H34FN5O4 — CID 166145356

About 3-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]-1,2,4-oxadiazol-5-yl]-2-(fluoroamino)propanal

3-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]-1,2,4-oxadiazol-5-yl]-2-(fluoroamino)propanal (PubChem CID 166145356) has the molecular formula C28H34FN5O4 and a molecular weight of 523.61 g/mol. Its IUPAC name is 3-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]-1,2,4-oxadiazol-5-yl]-2-(fluoroamino)propanal.

Molecular Properties

• Compound Name: 3-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]-1,2,4-oxadiazol-5-yl]-2-(fluoroamino)propanal
• PubChem CID: 166145356
• Molecular Formula: C28H34FN5O4
• Molecular Weight: 523.61 g/mol
• Exact Mass: 523.26
• IUPAC Name: 3-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]-1,2,4-oxadiazol-5-yl]-2-(fluoroamino)propanal
• SMILES: CCn1c(-c2cccnc2C(C)OC)c(CC(C)(C)CO)c2cc(-c3noc(CC(C=O)NF)n3)ccc21
• InChI: InChI=1S/C28H34FN5O4/c1-6-34-23-10-9-18(27-31-24(38-33-27)13-19(15-35)32-29)12-21(23)22(14-28(3,4)16-36)26(34)20-8-7-11-30-25(20)17(2)37-5/h7-12,15,17,19,32,36H,6,13-14,16H2,1-5H3
• InChIKey: UHCOIROPRKHUDC-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 115.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.61
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]-1,2,4-oxadiazol-5-yl]-2-(fluoroamino)propanal?

The IUPAC name of 3-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]-1,2,4-oxadiazol-5-yl]-2-(fluoroamino)propanal (CID 166145356) is 3-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]-1,2,4-oxadiazol-5-yl]-2-(fluoroamino)propanal.

What is the SMILES notation for 3-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]-1,2,4-oxadiazol-5-yl]-2-(fluoroamino)propanal?

The canonical SMILES for 3-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]-1,2,4-oxadiazol-5-yl]-2-(fluoroamino)propanal is CCn1c(-c2cccnc2C(C)OC)c(CC(C)(C)CO)c2cc(-c3noc(CC(C=O)NF)n3)ccc21.

What is the InChIKey of 3-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]-1,2,4-oxadiazol-5-yl]-2-(fluoroamino)propanal?

The InChIKey is UHCOIROPRKHUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN5O4/c1-6-34-23-10-9-18(27-31-24(38-33-27)13-19(15-35)32-29)12-21(23)22(14-28(3,4)16-36)26(34)20-8-7-11-30-25(20)17(2)37-5/h7-12,15,17,19,32,36H,6,13-14,16H2,1-5H3.

What are the key properties of 3-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]-1,2,4-oxadiazol-5-yl]-2-(fluoroamino)propanal?

3-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]-1,2,4-oxadiazol-5-yl]-2-(fluoroamino)propanal has a molecular weight of 523.61 g/mol, XLogP of 4.63, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]-1,2,4-oxadiazol-5-yl]-2-(fluoroamino)propanal is sourced from PubChem (CID 166145356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).