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

C21H16ClN2O+ — CID 118708834

IUPAC(3E)-3-[[1-[(2-chlorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one
SMILESO=C1Nc2ccccc2/C1=C\c1cc[n+](Cc2ccccc2Cl)cc1
InChIInChI=1S/C21H15ClN2O/c22-19-7-3-1-5-16(19)14-24-11-9-15(10-12-24)13-18-17-6-2-4-8-20(17)23-21(18)25/h1-13H,14H2/p+1
InChIKeyXUCJKCQTBJEHFS-UHFFFAOYSA-O
MW347.83 g/mol
LogP4.17
Rot. Bonds3

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

(3E)-3-[[1-[(2-chlorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one (PubChem CID 118708834) has the molecular formula C21H16ClN2O+ and a molecular weight of 347.83 g/mol. Its IUPAC name is (3E)-3-[[1-[(2-chlorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[[1-[(2-chlorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one
PubChem CID118708834
Molecular FormulaC21H16ClN2O+
Molecular Weight347.83 g/mol
Exact Mass347.09
IUPAC Name(3E)-3-[[1-[(2-chlorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one
SMILESO=C1Nc2ccccc2/C1=C\c1cc[n+](Cc2ccccc2Cl)cc1
InChIInChI=1S/C21H15ClN2O/c22-19-7-3-1-5-16(19)14-24-11-9-15(10-12-24)13-18-17-6-2-4-8-20(17)23-21(18)25/h1-13H,14H2/p+1
InChIKeyXUCJKCQTBJEHFS-UHFFFAOYSA-O
XLogP4.17
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.83
LogP ≤ 54.17
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-[(2-chlorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-3-[[1-[(2-chlorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one (CID 118708834) is (3E)-3-[[1-[(2-chlorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[[1-[(2-chlorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-3-[[1-[(2-chlorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one is O=C1Nc2ccccc2/C1=C\c1cc[n+](Cc2ccccc2Cl)cc1.
What is the InChIKey of (3E)-3-[[1-[(2-chlorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one?
The InChIKey is XUCJKCQTBJEHFS-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H15ClN2O/c22-19-7-3-1-5-16(19)14-24-11-9-15(10-12-24)13-18-17-6-2-4-8-20(17)23-21(18)25/h1-13H,14H2/p+1.
What are the key properties of (3E)-3-[[1-[(2-chlorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one?
(3E)-3-[[1-[(2-chlorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one has a molecular weight of 347.83 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[1-[(2-chlorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 118708834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).