2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-3-methyl-1H-imidazo[1,2-a]pyrimidin-4-ium bromide

C₂₂H₁₉BrN₄O₃S — CID 155515415

About 2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-3-methyl-1H-imidazo[1,2-a]pyrimidin-4-ium bromide

2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-3-methyl-1H-imidazo[1,2-a]pyrimidin-4-ium bromide (PubChem CID 155515415) has the molecular formula C₂₂H₁₉BrN₄O₃S and a molecular weight of 499.39 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-3-methyl-1H-imidazo[1,2-a]pyrimidin-4-ium bromide.

Molecular Properties

• Compound Name: 2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-3-methyl-1H-imidazo[1,2-a]pyrimidin-4-ium bromide
• PubChem CID: 155515415
• Molecular Formula: C₂₂H₁₉BrN₄O₃S
• Molecular Weight: 499.39 g/mol
• Exact Mass: 498.04
• IUPAC Name: 2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-3-methyl-1H-imidazo[1,2-a]pyrimidin-4-ium bromide
• SMILES: COc1ccc2c(c1)c(-c1[nH]c3nccc[n+]3c1C)cn2S(=O)(=O)c1ccccc1.[Br-]
• InChI: InChI=1S/C22H18N4O3S.BrH/c1-15-21(24-22-23-11-6-12-25(15)22)19-14-26(20-10-9-16(29-2)13-18(19)20)30(27,28)17-7-4-3-5-8-17;/h3-14H,1-2H3;1H
• InChIKey: MJJNYOGFSPQEPR-UHFFFAOYSA-N
• XLogP: 0.33
• TPSA: 81.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.39
LogP ≤ 5	0.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-3-methyl-1H-imidazo[1,2-a]pyrimidin-4-ium bromide?

The IUPAC name of 2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-3-methyl-1H-imidazo[1,2-a]pyrimidin-4-ium bromide (CID 155515415) is 2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-3-methyl-1H-imidazo[1,2-a]pyrimidin-4-ium bromide.

What is the SMILES notation for 2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-3-methyl-1H-imidazo[1,2-a]pyrimidin-4-ium bromide?

The canonical SMILES for 2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-3-methyl-1H-imidazo[1,2-a]pyrimidin-4-ium bromide is COc1ccc2c(c1)c(-c1[nH]c3nccc[n+]3c1C)cn2S(=O)(=O)c1ccccc1.[Br-].

What is the InChIKey of 2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-3-methyl-1H-imidazo[1,2-a]pyrimidin-4-ium bromide?

The InChIKey is MJJNYOGFSPQEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3S.BrH/c1-15-21(24-22-23-11-6-12-25(15)22)19-14-26(20-10-9-16(29-2)13-18(19)20)30(27,28)17-7-4-3-5-8-17;/h3-14H,1-2H3;1H.

What are the key properties of 2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-3-methyl-1H-imidazo[1,2-a]pyrimidin-4-ium bromide?

2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-3-methyl-1H-imidazo[1,2-a]pyrimidin-4-ium bromide has a molecular weight of 499.39 g/mol, XLogP of 0.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-3-methyl-1H-imidazo[1,2-a]pyrimidin-4-ium bromide is sourced from PubChem (CID 155515415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155515415 — identifiers, structure, computed properties (public domain)

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