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

C22H19BrN4O3S — CID 155515415

IUPAC2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-3-methyl-1H-imidazo[1,2-a]pyrimidin-4-ium bromide
SMILESCOc1ccc2c(c1)c(-c1[nH]c3nccc[n+]3c1C)cn2S(=O)(=O)c1ccccc1.[Br-]
InChIInChI=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
InChIKeyMJJNYOGFSPQEPR-UHFFFAOYSA-N
MW499.39 g/mol
LogP0.33
Rot. Bonds4

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 Name2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-3-methyl-1H-imidazo[1,2-a]pyrimidin-4-ium bromide
PubChem CID155515415
Molecular FormulaC22H19BrN4O3S
Molecular Weight499.39 g/mol
Exact Mass498.04
IUPAC Name2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-3-methyl-1H-imidazo[1,2-a]pyrimidin-4-ium bromide
SMILESCOc1ccc2c(c1)c(-c1[nH]c3nccc[n+]3c1C)cn2S(=O)(=O)c1ccccc1.[Br-]
InChIInChI=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
InChIKeyMJJNYOGFSPQEPR-UHFFFAOYSA-N
XLogP0.33
TPSA81.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.39
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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N-{2-[5-(4-methoxyphenyl)-2-(pyridin-3-yl)-1H-imidazol-4-yl]ethyl}-4-pentylbenzene-1-sulfonamide
CID 24825358
N-{2-[5-(4-methoxyphenyl)-2-(pyridin-2-yl)-1H-imidazol-4-yl]ethyl}-4-pentylbenzene-1-sulfonamide
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6-(5-methoxy-1-methyl-1H-indol-3-yl)-5H-pyrrolo[2,3-b]pyrazine
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N-[3-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]pyrimidin-5-yl]phenyl]methanesulfonamide
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4-[5-(5-methoxy-1H-indol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
CID 129206869
2-(3,4-dimethoxyphenyl)-3-methyl-5-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]-1H-indole
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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]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).