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

C21H17BrN2O — CID 118708829

IUPAC(3E)-3-[(1-benzylpyridin-1-ium-4-yl)methylidene]-1H-indol-2-one bromide
SMILESO=C1Nc2ccccc2/C1=C\c1cc[n+](Cc2ccccc2)cc1.[Br-]
InChIInChI=1S/C21H16N2O.BrH/c24-21-19(18-8-4-5-9-20(18)22-21)14-16-10-12-23(13-11-16)15-17-6-2-1-3-7-17;/h1-14H,15H2;1H
InChIKeyAVHLFMDWEKEHDZ-UHFFFAOYSA-N
MW393.28 g/mol
LogP0.52
Rot. Bonds3

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

(3E)-3-[(1-benzylpyridin-1-ium-4-yl)methylidene]-1H-indol-2-one bromide (PubChem CID 118708829) has the molecular formula C21H17BrN2O and a molecular weight of 393.28 g/mol. Its IUPAC name is (3E)-3-[(1-benzylpyridin-1-ium-4-yl)methylidene]-1H-indol-2-one bromide.

Molecular Properties

Compound Name(3E)-3-[(1-benzylpyridin-1-ium-4-yl)methylidene]-1H-indol-2-one bromide
PubChem CID118708829
Molecular FormulaC21H17BrN2O
Molecular Weight393.28 g/mol
Exact Mass392.05
IUPAC Name(3E)-3-[(1-benzylpyridin-1-ium-4-yl)methylidene]-1H-indol-2-one bromide
SMILESO=C1Nc2ccccc2/C1=C\c1cc[n+](Cc2ccccc2)cc1.[Br-]
InChIInChI=1S/C21H16N2O.BrH/c24-21-19(18-8-4-5-9-20(18)22-21)14-16-10-12-23(13-11-16)15-17-6-2-1-3-7-17;/h1-14H,15H2;1H
InChIKeyAVHLFMDWEKEHDZ-UHFFFAOYSA-N
XLogP0.52
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.28
LogP ≤ 50.52
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-benzylpyridin-1-ium-4-yl)methylidene]-1H-indol-2-one bromide?
The IUPAC name of (3E)-3-[(1-benzylpyridin-1-ium-4-yl)methylidene]-1H-indol-2-one bromide (CID 118708829) is (3E)-3-[(1-benzylpyridin-1-ium-4-yl)methylidene]-1H-indol-2-one bromide.
What is the SMILES notation for (3E)-3-[(1-benzylpyridin-1-ium-4-yl)methylidene]-1H-indol-2-one bromide?
The canonical SMILES for (3E)-3-[(1-benzylpyridin-1-ium-4-yl)methylidene]-1H-indol-2-one bromide is O=C1Nc2ccccc2/C1=C\c1cc[n+](Cc2ccccc2)cc1.[Br-].
What is the InChIKey of (3E)-3-[(1-benzylpyridin-1-ium-4-yl)methylidene]-1H-indol-2-one bromide?
The InChIKey is AVHLFMDWEKEHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O.BrH/c24-21-19(18-8-4-5-9-20(18)22-21)14-16-10-12-23(13-11-16)15-17-6-2-1-3-7-17;/h1-14H,15H2;1H.
What are the key properties of (3E)-3-[(1-benzylpyridin-1-ium-4-yl)methylidene]-1H-indol-2-one bromide?
(3E)-3-[(1-benzylpyridin-1-ium-4-yl)methylidene]-1H-indol-2-one bromide has a molecular weight of 393.28 g/mol, XLogP of 0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(1-benzylpyridin-1-ium-4-yl)methylidene]-1H-indol-2-one bromide is sourced from PubChem (CID 118708829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).