2-[[1-[(3-bromophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-5,6-dimethoxy-3H-inden-1-one

C24H21BrNO3+ — CID 176732032

IUPAC2-[[1-[(3-bromophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-5,6-dimethoxy-3H-inden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)C(=Cc1cc[n+](Cc3cccc(Br)c3)cc1)C2
InChIInChI=1S/C24H21BrNO3/c1-28-22-13-18-12-19(24(27)21(18)14-23(22)29-2)10-16-6-8-26(9-7-16)15-17-4-3-5-20(25)11-17/h3-11,13-14H,12,15H2,1-2H3/q+1
InChIKeyVNHHOROPXPPNCP-UHFFFAOYSA-N
MW451.34 g/mol
LogP4.62
Rot. Bonds5

About 2-[[1-[(3-bromophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-5,6-dimethoxy-3H-inden-1-one

2-[[1-[(3-bromophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-5,6-dimethoxy-3H-inden-1-one (PubChem CID 176732032) has the molecular formula C24H21BrNO3+ and a molecular weight of 451.34 g/mol. Its IUPAC name is 2-[[1-[(3-bromophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-5,6-dimethoxy-3H-inden-1-one.

Molecular Properties

Compound Name2-[[1-[(3-bromophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-5,6-dimethoxy-3H-inden-1-one
PubChem CID176732032
Molecular FormulaC24H21BrNO3+
Molecular Weight451.34 g/mol
Exact Mass450.07
IUPAC Name2-[[1-[(3-bromophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-5,6-dimethoxy-3H-inden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)C(=Cc1cc[n+](Cc3cccc(Br)c3)cc1)C2
InChIInChI=1S/C24H21BrNO3/c1-28-22-13-18-12-19(24(27)21(18)14-23(22)29-2)10-16-6-8-26(9-7-16)15-17-4-3-5-20(25)11-17/h3-11,13-14H,12,15H2,1-2H3/q+1
InChIKeyVNHHOROPXPPNCP-UHFFFAOYSA-N
XLogP4.62
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.34
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(3-bromophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-5,6-dimethoxy-3H-inden-1-one?
The IUPAC name of 2-[[1-[(3-bromophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-5,6-dimethoxy-3H-inden-1-one (CID 176732032) is 2-[[1-[(3-bromophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-5,6-dimethoxy-3H-inden-1-one.
What is the SMILES notation for 2-[[1-[(3-bromophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-5,6-dimethoxy-3H-inden-1-one?
The canonical SMILES for 2-[[1-[(3-bromophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-5,6-dimethoxy-3H-inden-1-one is COc1cc2c(cc1OC)C(=O)C(=Cc1cc[n+](Cc3cccc(Br)c3)cc1)C2.
What is the InChIKey of 2-[[1-[(3-bromophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-5,6-dimethoxy-3H-inden-1-one?
The InChIKey is VNHHOROPXPPNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrNO3/c1-28-22-13-18-12-19(24(27)21(18)14-23(22)29-2)10-16-6-8-26(9-7-16)15-17-4-3-5-20(25)11-17/h3-11,13-14H,12,15H2,1-2H3/q+1.
What are the key properties of 2-[[1-[(3-bromophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-5,6-dimethoxy-3H-inden-1-one?
2-[[1-[(3-bromophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-5,6-dimethoxy-3H-inden-1-one has a molecular weight of 451.34 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(3-bromophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-5,6-dimethoxy-3H-inden-1-one is sourced from PubChem (CID 176732032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).