3-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide bromide

C26H27BrFN3O2 — CID 122193241

About 3-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide bromide

3-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide bromide (PubChem CID 122193241) has the molecular formula C26H27BrFN3O2 and a molecular weight of 512.42 g/mol. Its IUPAC name is 3-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide bromide.

Molecular Properties

• Compound Name: 3-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide bromide
• PubChem CID: 122193241
• Molecular Formula: C26H27BrFN3O2
• Molecular Weight: 512.42 g/mol
• Exact Mass: 511.13
• IUPAC Name: 3-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide bromide
• SMILES: COc1ccc2[nH]cc(CCNC(=O)CCc3cc[n+](Cc4cccc(F)c4)cc3)c2c1.[Br-]
• InChI: InChI=1S/C26H26FN3O2.BrH/c1-32-23-6-7-25-24(16-23)21(17-29-25)9-12-28-26(31)8-5-19-10-13-30(14-11-19)18-20-3-2-4-22(27)15-20;/h2-4,6-7,10-11,13-17,29H,5,8-9,12,18H2,1H3;1H
• InChIKey: QBKZANSXRZLZAY-UHFFFAOYSA-N
• XLogP: 0.95
• TPSA: 58.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.42
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide bromide?

The IUPAC name of 3-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide bromide (CID 122193241) is 3-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide bromide.

What is the SMILES notation for 3-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide bromide?

The canonical SMILES for 3-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide bromide is COc1ccc2[nH]cc(CCNC(=O)CCc3cc[n+](Cc4cccc(F)c4)cc3)c2c1.[Br-].

What is the InChIKey of 3-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide bromide?

The InChIKey is QBKZANSXRZLZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O2.BrH/c1-32-23-6-7-25-24(16-23)21(17-29-25)9-12-28-26(31)8-5-19-10-13-30(14-11-19)18-20-3-2-4-22(27)15-20;/h2-4,6-7,10-11,13-17,29H,5,8-9,12,18H2,1H3;1H.

What are the key properties of 3-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide bromide?

3-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide bromide has a molecular weight of 512.42 g/mol, XLogP of 0.95, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide bromide is sourced from PubChem (CID 122193241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).