2-[2-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide iodide

C24H28IN3O2 — CID 171669005

About 2-[2-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide iodide

2-[2-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide iodide (PubChem CID 171669005) has the molecular formula C24H28IN3O2 and a molecular weight of 517.41 g/mol. Its IUPAC name is 2-[2-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide iodide.

Molecular Properties

• Compound Name: 2-[2-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide iodide
• PubChem CID: 171669005
• Molecular Formula: C24H28IN3O2
• Molecular Weight: 517.41 g/mol
• Exact Mass: 517.12
• IUPAC Name: 2-[2-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide iodide
• SMILES: Cc1c(/C=C/c2cc[n+](C)cc2)c2ccccc2n1CC(=O)NCC1CCCO1.[I-]
• InChI: InChI=1S/C24H27N3O2.HI/c1-18-21(10-9-19-11-13-26(2)14-12-19)22-7-3-4-8-23(22)27(18)17-24(28)25-16-20-6-5-15-29-20;/h3-4,7-14,20H,5-6,15-17H2,1-2H3;1H
• InChIKey: MSKXBYNJKLMLIS-UHFFFAOYSA-N
• XLogP: 0.24
• TPSA: 47.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.41
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide iodide?

The IUPAC name of 2-[2-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide iodide (CID 171669005) is 2-[2-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide iodide.

What is the SMILES notation for 2-[2-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide iodide?

The canonical SMILES for 2-[2-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide iodide is Cc1c(/C=C/c2cc[n+](C)cc2)c2ccccc2n1CC(=O)NCC1CCCO1.[I-].

What is the InChIKey of 2-[2-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide iodide?

The InChIKey is MSKXBYNJKLMLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2.HI/c1-18-21(10-9-19-11-13-26(2)14-12-19)22-7-3-4-8-23(22)27(18)17-24(28)25-16-20-6-5-15-29-20;/h3-4,7-14,20H,5-6,15-17H2,1-2H3;1H.

What are the key properties of 2-[2-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide iodide?

2-[2-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide iodide has a molecular weight of 517.41 g/mol, XLogP of 0.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide iodide is sourced from PubChem (CID 171669005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).