N-[2-(3-fluorophenyl)-1-(3-penta-1,3-dien-2-yl-2-pyridinyl)ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide

C28H26FN3O2 — CID 123657972

About N-[2-(3-fluorophenyl)-1-(3-penta-1,3-dien-2-yl-2-pyridinyl)ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide

N-[2-(3-fluorophenyl)-1-(3-penta-1,3-dien-2-yl-2-pyridinyl)ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide (PubChem CID 123657972) has the molecular formula C28H26FN3O2 and a molecular weight of 455.53 g/mol. Its IUPAC name is N-[2-(3-fluorophenyl)-1-(3-penta-1,3-dien-2-yl-2-pyridinyl)ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[2-(3-fluorophenyl)-1-(3-penta-1,3-dien-2-yl-2-pyridinyl)ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide
• PubChem CID: 123657972
• Molecular Formula: C28H26FN3O2
• Molecular Weight: 455.53 g/mol
• Exact Mass: 455.20
• IUPAC Name: N-[2-(3-fluorophenyl)-1-(3-penta-1,3-dien-2-yl-2-pyridinyl)ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide
• SMILES: C=C(C=CC)c1cccnc1C(Cc1cccc(F)c1)NC(=O)Cc1c[nH]c2ccc(O)cc12
• InChI: InChI=1S/C28H26FN3O2/c1-3-6-18(2)23-9-5-12-30-28(23)26(14-19-7-4-8-21(29)13-19)32-27(34)15-20-17-31-25-11-10-22(33)16-24(20)25/h3-13,16-17,26,31,33H,2,14-15H2,1H3,(H,32,34)
• InChIKey: KCHBAJPWTLOUQP-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 78.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.53
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-fluorophenyl)-1-(3-penta-1,3-dien-2-yl-2-pyridinyl)ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide?

The IUPAC name of N-[2-(3-fluorophenyl)-1-(3-penta-1,3-dien-2-yl-2-pyridinyl)ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide (CID 123657972) is N-[2-(3-fluorophenyl)-1-(3-penta-1,3-dien-2-yl-2-pyridinyl)ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide.

What is the SMILES notation for N-[2-(3-fluorophenyl)-1-(3-penta-1,3-dien-2-yl-2-pyridinyl)ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide?

The canonical SMILES for N-[2-(3-fluorophenyl)-1-(3-penta-1,3-dien-2-yl-2-pyridinyl)ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide is C=C(C=CC)c1cccnc1C(Cc1cccc(F)c1)NC(=O)Cc1c[nH]c2ccc(O)cc12.

What is the InChIKey of N-[2-(3-fluorophenyl)-1-(3-penta-1,3-dien-2-yl-2-pyridinyl)ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide?

The InChIKey is KCHBAJPWTLOUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O2/c1-3-6-18(2)23-9-5-12-30-28(23)26(14-19-7-4-8-21(29)13-19)32-27(34)15-20-17-31-25-11-10-22(33)16-24(20)25/h3-13,16-17,26,31,33H,2,14-15H2,1H3,(H,32,34).

What are the key properties of N-[2-(3-fluorophenyl)-1-(3-penta-1,3-dien-2-yl-2-pyridinyl)ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide?

N-[2-(3-fluorophenyl)-1-(3-penta-1,3-dien-2-yl-2-pyridinyl)ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide has a molecular weight of 455.53 g/mol, XLogP of 5.64, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3-fluorophenyl)-1-(3-penta-1,3-dien-2-yl-2-pyridinyl)ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide is sourced from PubChem (CID 123657972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).