1-[3-[(E)-2-[1-(2-aminoethyl)-6-methoxyquinolin-1-ium-2-yl]ethenyl]indol-1-yl]ethanone

C24H24N3O2+ — CID 23757843

IUPAC1-[3-[(E)-2-[1-(2-aminoethyl)-6-methoxyquinolin-1-ium-2-yl]ethenyl]indol-1-yl]ethanone
SMILESCOc1ccc2c(ccc(/C=C/c3cn(C(C)=O)c4ccccc34)[n+]2CCN)c1
InChIInChI=1S/C24H24N3O2/c1-17(28)27-16-19(22-5-3-4-6-24(22)27)8-10-20-9-7-18-15-21(29-2)11-12-23(18)26(20)14-13-25/h3-12,15-16H,13-14,25H2,1-2H3/q+1
InChIKeyUZLJZAICHDUCKY-UHFFFAOYSA-N
MW386.48 g/mol
LogP3.88
Rot. Bonds5

About 1-[3-[(E)-2-[1-(2-aminoethyl)-6-methoxyquinolin-1-ium-2-yl]ethenyl]indol-1-yl]ethanone

1-[3-[(E)-2-[1-(2-aminoethyl)-6-methoxyquinolin-1-ium-2-yl]ethenyl]indol-1-yl]ethanone (PubChem CID 23757843) has the molecular formula C24H24N3O2+ and a molecular weight of 386.48 g/mol. Its IUPAC name is 1-[3-[(E)-2-[1-(2-aminoethyl)-6-methoxyquinolin-1-ium-2-yl]ethenyl]indol-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[(E)-2-[1-(2-aminoethyl)-6-methoxyquinolin-1-ium-2-yl]ethenyl]indol-1-yl]ethanone
PubChem CID23757843
Molecular FormulaC24H24N3O2+
Molecular Weight386.48 g/mol
Exact Mass386.19
IUPAC Name1-[3-[(E)-2-[1-(2-aminoethyl)-6-methoxyquinolin-1-ium-2-yl]ethenyl]indol-1-yl]ethanone
SMILESCOc1ccc2c(ccc(/C=C/c3cn(C(C)=O)c4ccccc34)[n+]2CCN)c1
InChIInChI=1S/C24H24N3O2/c1-17(28)27-16-19(22-5-3-4-6-24(22)27)8-10-20-9-7-18-15-21(29-2)11-12-23(18)26(20)14-13-25/h3-12,15-16H,13-14,25H2,1-2H3/q+1
InChIKeyUZLJZAICHDUCKY-UHFFFAOYSA-N
XLogP3.88
TPSA61.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(E)-2-[1-(2-aminoethyl)-6-methoxyquinolin-1-ium-2-yl]ethenyl]indol-1-yl]ethanone?
The IUPAC name of 1-[3-[(E)-2-[1-(2-aminoethyl)-6-methoxyquinolin-1-ium-2-yl]ethenyl]indol-1-yl]ethanone (CID 23757843) is 1-[3-[(E)-2-[1-(2-aminoethyl)-6-methoxyquinolin-1-ium-2-yl]ethenyl]indol-1-yl]ethanone.
What is the SMILES notation for 1-[3-[(E)-2-[1-(2-aminoethyl)-6-methoxyquinolin-1-ium-2-yl]ethenyl]indol-1-yl]ethanone?
The canonical SMILES for 1-[3-[(E)-2-[1-(2-aminoethyl)-6-methoxyquinolin-1-ium-2-yl]ethenyl]indol-1-yl]ethanone is COc1ccc2c(ccc(/C=C/c3cn(C(C)=O)c4ccccc34)[n+]2CCN)c1.
What is the InChIKey of 1-[3-[(E)-2-[1-(2-aminoethyl)-6-methoxyquinolin-1-ium-2-yl]ethenyl]indol-1-yl]ethanone?
The InChIKey is UZLJZAICHDUCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N3O2/c1-17(28)27-16-19(22-5-3-4-6-24(22)27)8-10-20-9-7-18-15-21(29-2)11-12-23(18)26(20)14-13-25/h3-12,15-16H,13-14,25H2,1-2H3/q+1.
What are the key properties of 1-[3-[(E)-2-[1-(2-aminoethyl)-6-methoxyquinolin-1-ium-2-yl]ethenyl]indol-1-yl]ethanone?
1-[3-[(E)-2-[1-(2-aminoethyl)-6-methoxyquinolin-1-ium-2-yl]ethenyl]indol-1-yl]ethanone has a molecular weight of 386.48 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(E)-2-[1-(2-aminoethyl)-6-methoxyquinolin-1-ium-2-yl]ethenyl]indol-1-yl]ethanone is sourced from PubChem (CID 23757843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).