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

C20H15BrN4O2S — CID 155556756

IUPAC2-[1-(benzenesulfonyl)indol-3-yl]-1H-imidazo[1,2-a]pyrimidin-4-ium bromide
SMILESO=S(=O)(c1ccccc1)n1cc(-c2c[n+]3cccnc3[nH]2)c2ccccc21.[Br-]
InChIInChI=1S/C20H14N4O2S.BrH/c25-27(26,15-7-2-1-3-8-15)24-13-17(16-9-4-5-10-19(16)24)18-14-23-12-6-11-21-20(23)22-18;/h1-14H;1H
InChIKeyPCBLXOWERVRMOT-UHFFFAOYSA-N
MW455.34 g/mol
LogP0.01
Rot. Bonds3

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

2-[1-(benzenesulfonyl)indol-3-yl]-1H-imidazo[1,2-a]pyrimidin-4-ium bromide (PubChem CID 155556756) has the molecular formula C20H15BrN4O2S and a molecular weight of 455.34 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)indol-3-yl]-1H-imidazo[1,2-a]pyrimidin-4-ium bromide.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)indol-3-yl]-1H-imidazo[1,2-a]pyrimidin-4-ium bromide
PubChem CID155556756
Molecular FormulaC20H15BrN4O2S
Molecular Weight455.34 g/mol
Exact Mass454.01
IUPAC Name2-[1-(benzenesulfonyl)indol-3-yl]-1H-imidazo[1,2-a]pyrimidin-4-ium bromide
SMILESO=S(=O)(c1ccccc1)n1cc(-c2c[n+]3cccnc3[nH]2)c2ccccc21.[Br-]
InChIInChI=1S/C20H14N4O2S.BrH/c25-27(26,15-7-2-1-3-8-15)24-13-17(16-9-4-5-10-19(16)24)18-14-23-12-6-11-21-20(23)22-18;/h1-14H;1H
InChIKeyPCBLXOWERVRMOT-UHFFFAOYSA-N
XLogP0.01
TPSA71.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.34
LogP ≤ 50.01
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)indol-3-yl]-1H-imidazo[1,2-a]pyrimidin-4-ium bromide?
The IUPAC name of 2-[1-(benzenesulfonyl)indol-3-yl]-1H-imidazo[1,2-a]pyrimidin-4-ium bromide (CID 155556756) is 2-[1-(benzenesulfonyl)indol-3-yl]-1H-imidazo[1,2-a]pyrimidin-4-ium bromide.
What is the SMILES notation for 2-[1-(benzenesulfonyl)indol-3-yl]-1H-imidazo[1,2-a]pyrimidin-4-ium bromide?
The canonical SMILES for 2-[1-(benzenesulfonyl)indol-3-yl]-1H-imidazo[1,2-a]pyrimidin-4-ium bromide is O=S(=O)(c1ccccc1)n1cc(-c2c[n+]3cccnc3[nH]2)c2ccccc21.[Br-].
What is the InChIKey of 2-[1-(benzenesulfonyl)indol-3-yl]-1H-imidazo[1,2-a]pyrimidin-4-ium bromide?
The InChIKey is PCBLXOWERVRMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O2S.BrH/c25-27(26,15-7-2-1-3-8-15)24-13-17(16-9-4-5-10-19(16)24)18-14-23-12-6-11-21-20(23)22-18;/h1-14H;1H.
What are the key properties of 2-[1-(benzenesulfonyl)indol-3-yl]-1H-imidazo[1,2-a]pyrimidin-4-ium bromide?
2-[1-(benzenesulfonyl)indol-3-yl]-1H-imidazo[1,2-a]pyrimidin-4-ium bromide has a molecular weight of 455.34 g/mol, XLogP of 0.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfonyl)indol-3-yl]-1H-imidazo[1,2-a]pyrimidin-4-ium bromide is sourced from PubChem (CID 155556756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).