(3E)-3-[[1-[(3-chlorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one bromide

C21H16BrClN2O — CID 118708849

IUPAC(3E)-3-[[1-[(3-chlorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one bromide
SMILESO=C1Nc2ccccc2/C1=C\c1cc[n+](Cc2cccc(Cl)c2)cc1.[Br-]
InChIInChI=1S/C21H15ClN2O.BrH/c22-17-5-3-4-16(12-17)14-24-10-8-15(9-11-24)13-19-18-6-1-2-7-20(18)23-21(19)25;/h1-13H,14H2;1H
InChIKeyYWRMHJYMKXYDJN-UHFFFAOYSA-N
MW427.73 g/mol
LogP1.17
Rot. Bonds3

About (3E)-3-[[1-[(3-chlorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one bromide

(3E)-3-[[1-[(3-chlorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one bromide (PubChem CID 118708849) has the molecular formula C21H16BrClN2O and a molecular weight of 427.73 g/mol. Its IUPAC name is (3E)-3-[[1-[(3-chlorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one bromide.

Molecular Properties

Compound Name(3E)-3-[[1-[(3-chlorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one bromide
PubChem CID118708849
Molecular FormulaC21H16BrClN2O
Molecular Weight427.73 g/mol
Exact Mass426.01
IUPAC Name(3E)-3-[[1-[(3-chlorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one bromide
SMILESO=C1Nc2ccccc2/C1=C\c1cc[n+](Cc2cccc(Cl)c2)cc1.[Br-]
InChIInChI=1S/C21H15ClN2O.BrH/c22-17-5-3-4-16(12-17)14-24-10-8-15(9-11-24)13-19-18-6-1-2-7-20(18)23-21(19)25;/h1-13H,14H2;1H
InChIKeyYWRMHJYMKXYDJN-UHFFFAOYSA-N
XLogP1.17
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.73
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (3E)-3-[[1-[(3-chlorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one bromide?
The IUPAC name of (3E)-3-[[1-[(3-chlorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one bromide (CID 118708849) is (3E)-3-[[1-[(3-chlorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one bromide.
What is the SMILES notation for (3E)-3-[[1-[(3-chlorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one bromide?
The canonical SMILES for (3E)-3-[[1-[(3-chlorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one bromide is O=C1Nc2ccccc2/C1=C\c1cc[n+](Cc2cccc(Cl)c2)cc1.[Br-].
What is the InChIKey of (3E)-3-[[1-[(3-chlorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one bromide?
The InChIKey is YWRMHJYMKXYDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O.BrH/c22-17-5-3-4-16(12-17)14-24-10-8-15(9-11-24)13-19-18-6-1-2-7-20(18)23-21(19)25;/h1-13H,14H2;1H.
What are the key properties of (3E)-3-[[1-[(3-chlorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one bromide?
(3E)-3-[[1-[(3-chlorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one bromide has a molecular weight of 427.73 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[1-[(3-chlorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one bromide is sourced from PubChem (CID 118708849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).