1-(4-methylphenyl)-2-(1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl)ethanone bromide

C16H15BrN2O — CID 118856709

IUPAC1-(4-methylphenyl)-2-(1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl)ethanone bromide
SMILESCc1ccc(C(=O)C[n+]2cccc3cc[nH]c32)cc1.[Br-]
InChIInChI=1S/C16H14N2O.BrH/c1-12-4-6-13(7-5-12)15(19)11-18-10-2-3-14-8-9-17-16(14)18;/h2-10H,11H2,1H3;1H
InChIKeyAYKJFWIGTTWJPU-UHFFFAOYSA-N
MW331.21 g/mol
LogP-0.35
Rot. Bonds3

About 1-(4-methylphenyl)-2-(1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl)ethanone bromide

1-(4-methylphenyl)-2-(1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl)ethanone bromide (PubChem CID 118856709) has the molecular formula C16H15BrN2O and a molecular weight of 331.21 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-(1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl)ethanone bromide.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-(1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl)ethanone bromide
PubChem CID118856709
Molecular FormulaC16H15BrN2O
Molecular Weight331.21 g/mol
Exact Mass330.04
IUPAC Name1-(4-methylphenyl)-2-(1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl)ethanone bromide
SMILESCc1ccc(C(=O)C[n+]2cccc3cc[nH]c32)cc1.[Br-]
InChIInChI=1S/C16H14N2O.BrH/c1-12-4-6-13(7-5-12)15(19)11-18-10-2-3-14-8-9-17-16(14)18;/h2-10H,11H2,1H3;1H
InChIKeyAYKJFWIGTTWJPU-UHFFFAOYSA-N
XLogP-0.35
TPSA36.74 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dihydroxyphenyl)-2-(1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl)ethanone;hydrochloride
CID 168677951
2-(1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl)-1-(3,4,5-trimethoxyphenyl)ethanone
CID 164946311
2-(2-bromopyridin-1-ium-1-yl)-1-(4-methylphenyl)ethanone bromide
CID 21177477
1-(4-methylphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone iodide
CID 14438050
1-(4-bromophenyl)-2-(6-methylquinolin-1-ium-1-yl)ethanone;hydrobromide
CID 126958166
1-(4-fluorophenyl)-2-(6-methoxyquinolin-1-ium-1-yl)ethanone bromide
CID 45053839
1-(4-fluorophenyl)-2-(2-methyl-1H-imidazol-3-ium-3-yl)ethanone
CID 87921184
1-(4-methoxyphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone;hydrobromide
CID 126959287
1-[3,5-bis(trifluoromethyl)phenyl]-2-(6-methylquinolin-1-ium-1-yl)ethanone bromide
CID 170683396
1-(4-fluorophenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)ethanone;hydrobromide
CID 126958306
2-(1,10-phenanthrolin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone
CID 45051067
1-(3-bromophenyl)-2-(6-methylquinolin-1-ium-1-yl)ethanone
CID 4206680

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-(1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl)ethanone bromide?
The IUPAC name of 1-(4-methylphenyl)-2-(1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl)ethanone bromide (CID 118856709) is 1-(4-methylphenyl)-2-(1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl)ethanone bromide.
What is the SMILES notation for 1-(4-methylphenyl)-2-(1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl)ethanone bromide?
The canonical SMILES for 1-(4-methylphenyl)-2-(1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl)ethanone bromide is Cc1ccc(C(=O)C[n+]2cccc3cc[nH]c32)cc1.[Br-].
What is the InChIKey of 1-(4-methylphenyl)-2-(1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl)ethanone bromide?
The InChIKey is AYKJFWIGTTWJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O.BrH/c1-12-4-6-13(7-5-12)15(19)11-18-10-2-3-14-8-9-17-16(14)18;/h2-10H,11H2,1H3;1H.
What are the key properties of 1-(4-methylphenyl)-2-(1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl)ethanone bromide?
1-(4-methylphenyl)-2-(1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl)ethanone bromide has a molecular weight of 331.21 g/mol, XLogP of -0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-(1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl)ethanone bromide is sourced from PubChem (CID 118856709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).