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

C23H20BrN3O3S — CID 155524884

IUPAC2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-3-methyl-1H-imidazo[1,2-a]pyridin-4-ium bromide
SMILESCOc1ccc2c(c1)c(-c1[nH]c3cccc[n+]3c1C)cn2S(=O)(=O)c1ccccc1.[Br-]
InChIInChI=1S/C23H19N3O3S.BrH/c1-16-23(24-22-10-6-7-13-25(16)22)20-15-26(21-12-11-17(29-2)14-19(20)21)30(27,28)18-8-4-3-5-9-18;/h3-15H,1-2H3;1H
InChIKeyOWCISIJGWMSOHY-UHFFFAOYSA-N
MW498.40 g/mol
LogP0.93
Rot. Bonds4

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

2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-3-methyl-1H-imidazo[1,2-a]pyridin-4-ium bromide (PubChem CID 155524884) has the molecular formula C23H20BrN3O3S and a molecular weight of 498.40 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-3-methyl-1H-imidazo[1,2-a]pyridin-4-ium bromide.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-3-methyl-1H-imidazo[1,2-a]pyridin-4-ium bromide
PubChem CID155524884
Molecular FormulaC23H20BrN3O3S
Molecular Weight498.40 g/mol
Exact Mass497.04
IUPAC Name2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-3-methyl-1H-imidazo[1,2-a]pyridin-4-ium bromide
SMILESCOc1ccc2c(c1)c(-c1[nH]c3cccc[n+]3c1C)cn2S(=O)(=O)c1ccccc1.[Br-]
InChIInChI=1S/C23H19N3O3S.BrH/c1-16-23(24-22-10-6-7-13-25(16)22)20-15-26(21-12-11-17(29-2)14-19(20)21)30(27,28)18-8-4-3-5-9-18;/h3-15H,1-2H3;1H
InChIKeyOWCISIJGWMSOHY-UHFFFAOYSA-N
XLogP0.93
TPSA68.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.40
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-3-methyl-1H-imidazo[1,2-a]pyridin-4-ium bromide?
The IUPAC name of 2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-3-methyl-1H-imidazo[1,2-a]pyridin-4-ium bromide (CID 155524884) is 2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-3-methyl-1H-imidazo[1,2-a]pyridin-4-ium bromide.
What is the SMILES notation for 2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-3-methyl-1H-imidazo[1,2-a]pyridin-4-ium bromide?
The canonical SMILES for 2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-3-methyl-1H-imidazo[1,2-a]pyridin-4-ium bromide is COc1ccc2c(c1)c(-c1[nH]c3cccc[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]pyridin-4-ium bromide?
The InChIKey is OWCISIJGWMSOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3S.BrH/c1-16-23(24-22-10-6-7-13-25(16)22)20-15-26(21-12-11-17(29-2)14-19(20)21)30(27,28)18-8-4-3-5-9-18;/h3-15H,1-2H3;1H.
What are the key properties of 2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-3-methyl-1H-imidazo[1,2-a]pyridin-4-ium bromide?
2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-3-methyl-1H-imidazo[1,2-a]pyridin-4-ium bromide has a molecular weight of 498.40 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 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]pyridin-4-ium bromide is sourced from PubChem (CID 155524884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).