2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5-methoxy-2,3-dihydroinden-1-one bromide

C26H26BrNO3 — CID 118557990

IUPAC2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5-methoxy-2,3-dihydroinden-1-one bromide
SMILESCOc1ccc2c(c1)CC(Cc1cc[n+](Cc3ccccc3C)cc1C(C)=O)C2=O.[Br-]
InChIInChI=1S/C26H26NO3.BrH/c1-17-6-4-5-7-20(17)15-27-11-10-19(25(16-27)18(2)28)12-22-13-21-14-23(30-3)8-9-24(21)26(22)29;/h4-11,14,16,22H,12-13,15H2,1-3H3;1H/q+1;/p-1
InChIKeyJNQWZIGZXZZYKQ-UHFFFAOYSA-M
MW480.40 g/mol
LogP1.14
Rot. Bonds6

About 2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5-methoxy-2,3-dihydroinden-1-one bromide

2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5-methoxy-2,3-dihydroinden-1-one bromide (PubChem CID 118557990) has the molecular formula C26H26BrNO3 and a molecular weight of 480.40 g/mol. Its IUPAC name is 2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5-methoxy-2,3-dihydroinden-1-one bromide.

Molecular Properties

Compound Name2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5-methoxy-2,3-dihydroinden-1-one bromide
PubChem CID118557990
Molecular FormulaC26H26BrNO3
Molecular Weight480.40 g/mol
Exact Mass479.11
IUPAC Name2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5-methoxy-2,3-dihydroinden-1-one bromide
SMILESCOc1ccc2c(c1)CC(Cc1cc[n+](Cc3ccccc3C)cc1C(C)=O)C2=O.[Br-]
InChIInChI=1S/C26H26NO3.BrH/c1-17-6-4-5-7-20(17)15-27-11-10-19(25(16-27)18(2)28)12-22-13-21-14-23(30-3)8-9-24(21)26(22)29;/h4-11,14,16,22H,12-13,15H2,1-3H3;1H/q+1;/p-1
InChIKeyJNQWZIGZXZZYKQ-UHFFFAOYSA-M
XLogP1.14
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.40
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5-methoxy-2,3-dihydroinden-1-one bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E)-5-Methoxy-2-(pyridin-3-ylmethylidene)-2,3-dihydro-1Hinden-1-one (11b)
CID 122172776
2-[(1-Benzyl-3-bromopyridin-1-ium-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one bromide
CID 118557808
(E)-1-(6-Methoxynaphthalen-2-yl)-3-pyridin-3-ylprop-2-en-1-one
CID 13615899
(2E)-5-Methoxy-2-(pyridin-2-ylmethylidene)-2,3-dihydro-1Hinden-1-one (11d)
CID 122172777
(2E)-2-[[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-5,6-dimethoxy-3H-inden-1-one bromide
CID 137651178
(2Z)-6-methoxy-2-(pyridin-2-ylmethylene)-3,4-dihydronaphthalen-1(2H)-one
CID 5803693
2-[2-(4-Methoxy-phenyl)-2-oxo-ethyl]-1-methyl-isoquinolinium
CID 16681820
AS2QT83Y3Z
CID 10112210
1-Benzyl-4-(5,6-dimethoxy-1-oxoindan-2-YL)methylpyridinium bromide
CID 10204472
2-(3-cyclopentyloxy-4-methoxyphenyl)-5-phenylmethoxy-2-(pyridin-4-ylmethyl)-3H-inden-1-one
CID 10625774
2-(3-Cyclopentyloxy-4-methoxyphenyl)-5-ethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione
CID 10648088
2-(3-Cyclopentyloxy-4-methoxyphenyl)-2-[(1-oxidopyridin-1-ium-4-yl)methyl]indene-1,3-dione
CID 10718103

Frequently Asked Questions

What is the IUPAC name of 2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5-methoxy-2,3-dihydroinden-1-one bromide?
The IUPAC name of 2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5-methoxy-2,3-dihydroinden-1-one bromide (CID 118557990) is 2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5-methoxy-2,3-dihydroinden-1-one bromide.
What is the SMILES notation for 2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5-methoxy-2,3-dihydroinden-1-one bromide?
The canonical SMILES for 2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5-methoxy-2,3-dihydroinden-1-one bromide is COc1ccc2c(c1)CC(Cc1cc[n+](Cc3ccccc3C)cc1C(C)=O)C2=O.[Br-].
What is the InChIKey of 2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5-methoxy-2,3-dihydroinden-1-one bromide?
The InChIKey is JNQWZIGZXZZYKQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H26NO3.BrH/c1-17-6-4-5-7-20(17)15-27-11-10-19(25(16-27)18(2)28)12-22-13-21-14-23(30-3)8-9-24(21)26(22)29;/h4-11,14,16,22H,12-13,15H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5-methoxy-2,3-dihydroinden-1-one bromide?
2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5-methoxy-2,3-dihydroinden-1-one bromide has a molecular weight of 480.40 g/mol, XLogP of 1.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5-methoxy-2,3-dihydroinden-1-one bromide is sourced from PubChem (CID 118557990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).