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

C22H19ClN2O — CID 118708835

IUPAC(3E)-3-[[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one chloride
SMILESCc1ccccc1C[n+]1ccc(/C=C2/C(=O)Nc3ccccc32)cc1.[Cl-]
InChIInChI=1S/C22H18N2O.ClH/c1-16-6-2-3-7-18(16)15-24-12-10-17(11-13-24)14-20-19-8-4-5-9-21(19)23-22(20)25;/h2-14H,15H2,1H3;1H
InChIKeyGEOMOECRBMRGCD-UHFFFAOYSA-N
MW362.86 g/mol
LogP0.83
Rot. Bonds3

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

(3E)-3-[[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one chloride (PubChem CID 118708835) has the molecular formula C22H19ClN2O and a molecular weight of 362.86 g/mol. Its IUPAC name is (3E)-3-[[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one chloride.

Molecular Properties

Compound Name(3E)-3-[[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one chloride
PubChem CID118708835
Molecular FormulaC22H19ClN2O
Molecular Weight362.86 g/mol
Exact Mass362.12
IUPAC Name(3E)-3-[[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one chloride
SMILESCc1ccccc1C[n+]1ccc(/C=C2/C(=O)Nc3ccccc32)cc1.[Cl-]
InChIInChI=1S/C22H18N2O.ClH/c1-16-6-2-3-7-18(16)15-24-12-10-17(11-13-24)14-20-19-8-4-5-9-21(19)23-22(20)25;/h2-14H,15H2,1H3;1H
InChIKeyGEOMOECRBMRGCD-UHFFFAOYSA-N
XLogP0.83
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.86
LogP ≤ 50.83
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'}

Analyze (3E)-3-[[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one chloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one chloride?
The IUPAC name of (3E)-3-[[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one chloride (CID 118708835) is (3E)-3-[[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one chloride.
What is the SMILES notation for (3E)-3-[[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one chloride?
The canonical SMILES for (3E)-3-[[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one chloride is Cc1ccccc1C[n+]1ccc(/C=C2/C(=O)Nc3ccccc32)cc1.[Cl-].
What is the InChIKey of (3E)-3-[[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one chloride?
The InChIKey is GEOMOECRBMRGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O.ClH/c1-16-6-2-3-7-18(16)15-24-12-10-17(11-13-24)14-20-19-8-4-5-9-21(19)23-22(20)25;/h2-14H,15H2,1H3;1H.
What are the key properties of (3E)-3-[[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one chloride?
(3E)-3-[[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one chloride has a molecular weight of 362.86 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one chloride is sourced from PubChem (CID 118708835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).