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

C22H19ClN2O2 — CID 118708841

IUPAC(3E)-3-[[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one chloride
SMILESCOc1ccc(C[n+]2ccc(/C=C3/C(=O)Nc4ccccc43)cc2)cc1.[Cl-]
InChIInChI=1S/C22H18N2O2.ClH/c1-26-18-8-6-17(7-9-18)15-24-12-10-16(11-13-24)14-20-19-4-2-3-5-21(19)23-22(20)25;/h2-14H,15H2,1H3;1H
InChIKeyKEADSVMFJAHGKH-UHFFFAOYSA-N
MW378.86 g/mol
LogP0.53
Rot. Bonds4

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

(3E)-3-[[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one chloride (PubChem CID 118708841) has the molecular formula C22H19ClN2O2 and a molecular weight of 378.86 g/mol. Its IUPAC name is (3E)-3-[[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one chloride.

Molecular Properties

Compound Name(3E)-3-[[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one chloride
PubChem CID118708841
Molecular FormulaC22H19ClN2O2
Molecular Weight378.86 g/mol
Exact Mass378.11
IUPAC Name(3E)-3-[[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one chloride
SMILESCOc1ccc(C[n+]2ccc(/C=C3/C(=O)Nc4ccccc43)cc2)cc1.[Cl-]
InChIInChI=1S/C22H18N2O2.ClH/c1-26-18-8-6-17(7-9-18)15-24-12-10-16(11-13-24)14-20-19-4-2-3-5-21(19)23-22(20)25;/h2-14H,15H2,1H3;1H
InChIKeyKEADSVMFJAHGKH-UHFFFAOYSA-N
XLogP0.53
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one chloride?
The IUPAC name of (3E)-3-[[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one chloride (CID 118708841) is (3E)-3-[[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one chloride.
What is the SMILES notation for (3E)-3-[[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one chloride?
The canonical SMILES for (3E)-3-[[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one chloride is COc1ccc(C[n+]2ccc(/C=C3/C(=O)Nc4ccccc43)cc2)cc1.[Cl-].
What is the InChIKey of (3E)-3-[[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one chloride?
The InChIKey is KEADSVMFJAHGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O2.ClH/c1-26-18-8-6-17(7-9-18)15-24-12-10-16(11-13-24)14-20-19-4-2-3-5-21(19)23-22(20)25;/h2-14H,15H2,1H3;1H.
What are the key properties of (3E)-3-[[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one chloride?
(3E)-3-[[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one chloride has a molecular weight of 378.86 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one chloride is sourced from PubChem (CID 118708841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).