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

C21H16Cl2N2O — CID 118708833

IUPAC(3E)-3-[[1-[(2-chlorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one chloride
SMILESO=C1Nc2ccccc2/C1=C\c1cc[n+](Cc2ccccc2Cl)cc1.[Cl-]
InChIInChI=1S/C21H15ClN2O.ClH/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;1H
InChIKeyYXVHINHGJJBBNW-UHFFFAOYSA-N
MW383.28 g/mol
LogP1.17
Rot. Bonds3

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

(3E)-3-[[1-[(2-chlorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one chloride (PubChem CID 118708833) has the molecular formula C21H16Cl2N2O and a molecular weight of 383.28 g/mol. Its IUPAC name is (3E)-3-[[1-[(2-chlorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one chloride.

Molecular Properties

Compound Name(3E)-3-[[1-[(2-chlorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one chloride
PubChem CID118708833
Molecular FormulaC21H16Cl2N2O
Molecular Weight383.28 g/mol
Exact Mass382.06
IUPAC Name(3E)-3-[[1-[(2-chlorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one chloride
SMILESO=C1Nc2ccccc2/C1=C\c1cc[n+](Cc2ccccc2Cl)cc1.[Cl-]
InChIInChI=1S/C21H15ClN2O.ClH/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;1H
InChIKeyYXVHINHGJJBBNW-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 ≤ 500383.28
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-[(2-chlorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one chloride?
The IUPAC name of (3E)-3-[[1-[(2-chlorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one chloride (CID 118708833) is (3E)-3-[[1-[(2-chlorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one chloride.
What is the SMILES notation for (3E)-3-[[1-[(2-chlorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one chloride?
The canonical SMILES for (3E)-3-[[1-[(2-chlorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one chloride is O=C1Nc2ccccc2/C1=C\c1cc[n+](Cc2ccccc2Cl)cc1.[Cl-].
What is the InChIKey of (3E)-3-[[1-[(2-chlorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one chloride?
The InChIKey is YXVHINHGJJBBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O.ClH/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;1H.
What are the key properties of (3E)-3-[[1-[(2-chlorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one chloride?
(3E)-3-[[1-[(2-chlorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one chloride has a molecular weight of 383.28 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-[(2-chlorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one chloride is sourced from PubChem (CID 118708833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).