(3E)-3-[[1-[(2-chloro-6-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one chloride

C21H15Cl2FN2O — CID 118708845

IUPAC(3E)-3-[[1-[(2-chloro-6-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one chloride
SMILESO=C1Nc2ccccc2/C1=C\c1cc[n+](Cc2c(F)cccc2Cl)cc1.[Cl-]
InChIInChI=1S/C21H14ClFN2O.ClH/c22-18-5-3-6-19(23)17(18)13-25-10-8-14(9-11-25)12-16-15-4-1-2-7-20(15)24-21(16)26;/h1-12H,13H2;1H
InChIKeyCSBUGBRJKMDYNN-UHFFFAOYSA-N
MW401.27 g/mol
LogP1.31
Rot. Bonds3

About (3E)-3-[[1-[(2-chloro-6-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one chloride

(3E)-3-[[1-[(2-chloro-6-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one chloride (PubChem CID 118708845) has the molecular formula C21H15Cl2FN2O and a molecular weight of 401.27 g/mol. Its IUPAC name is (3E)-3-[[1-[(2-chloro-6-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one chloride.

Molecular Properties

Compound Name(3E)-3-[[1-[(2-chloro-6-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one chloride
PubChem CID118708845
Molecular FormulaC21H15Cl2FN2O
Molecular Weight401.27 g/mol
Exact Mass400.05
IUPAC Name(3E)-3-[[1-[(2-chloro-6-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one chloride
SMILESO=C1Nc2ccccc2/C1=C\c1cc[n+](Cc2c(F)cccc2Cl)cc1.[Cl-]
InChIInChI=1S/C21H14ClFN2O.ClH/c22-18-5-3-6-19(23)17(18)13-25-10-8-14(9-11-25)12-16-15-4-1-2-7-20(15)24-21(16)26;/h1-12H,13H2;1H
InChIKeyCSBUGBRJKMDYNN-UHFFFAOYSA-N
XLogP1.31
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.27
LogP ≤ 51.31
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-chloro-6-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one chloride?
The IUPAC name of (3E)-3-[[1-[(2-chloro-6-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one chloride (CID 118708845) is (3E)-3-[[1-[(2-chloro-6-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one chloride.
What is the SMILES notation for (3E)-3-[[1-[(2-chloro-6-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one chloride?
The canonical SMILES for (3E)-3-[[1-[(2-chloro-6-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one chloride is O=C1Nc2ccccc2/C1=C\c1cc[n+](Cc2c(F)cccc2Cl)cc1.[Cl-].
What is the InChIKey of (3E)-3-[[1-[(2-chloro-6-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one chloride?
The InChIKey is CSBUGBRJKMDYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClFN2O.ClH/c22-18-5-3-6-19(23)17(18)13-25-10-8-14(9-11-25)12-16-15-4-1-2-7-20(15)24-21(16)26;/h1-12H,13H2;1H.
What are the key properties of (3E)-3-[[1-[(2-chloro-6-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one chloride?
(3E)-3-[[1-[(2-chloro-6-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one chloride has a molecular weight of 401.27 g/mol, XLogP of 1.31, 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-chloro-6-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one chloride is sourced from PubChem (CID 118708845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).