3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]chromen-4-one

C22H20NO2+ — CID 12067592

IUPAC3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]chromen-4-one
SMILESC[N+]1=C(/C=C/c2coc3ccccc3c2=O)C(C)(C)c2ccccc21
InChIInChI=1S/C22H20NO2/c1-22(2)17-9-5-6-10-18(17)23(3)20(22)13-12-15-14-25-19-11-7-4-8-16(19)21(15)24/h4-14H,1-3H3/q+1/b13-12+
InChIKeyIOTSQRNHYUHQOV-OUKQBFOZSA-N
MW330.41 g/mol
LogP4.51
Rot. Bonds2

About 3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]chromen-4-one

3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]chromen-4-one (PubChem CID 12067592) has the molecular formula C22H20NO2+ and a molecular weight of 330.41 g/mol. Its IUPAC name is 3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]chromen-4-one.

Molecular Properties

Compound Name3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]chromen-4-one
PubChem CID12067592
Molecular FormulaC22H20NO2+
Molecular Weight330.41 g/mol
Exact Mass330.15
IUPAC Name3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]chromen-4-one
SMILESC[N+]1=C(/C=C/c2coc3ccccc3c2=O)C(C)(C)c2ccccc21
InChIInChI=1S/C22H20NO2/c1-22(2)17-9-5-6-10-18(17)23(3)20(22)13-12-15-14-25-19-11-7-4-8-16(19)21(15)24/h4-14H,1-3H3/q+1/b13-12+
InChIKeyIOTSQRNHYUHQOV-OUKQBFOZSA-N
XLogP4.51
TPSA33.22 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]phenol
CID 6012065
3-[(Z)-2-(4-nitrophenyl)ethenyl]chromen-4-one
CID 16719927
1,3,3-trimethyl-2-[(E)-3-methylbut-1-enyl]indol-1-ium
CID 147182916
1,3,3-trimethyl-2-(2-methylsulfanylethenyl)indol-1-ium
CID 71396886
2-[(E)-2-(dimethylamino)ethenyl]-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]chromene-4-thione
CID 177489140
2-methyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]indol-1-amine
CID 123305330
N-(4-methylphenyl)-1-(4-oxochromen-3-yl)methanimine oxide
CID 11044133
N-methyl-1-(4-oxochromen-3-yl)methanimine oxide
CID 1480882
(E)-N-ethyl-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108794102
5-chloro-7-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]quinolin-8-ol
CID 137271278
hydrogen sulfate;1,3,3-trimethyl-2-[2-(2-methyl-1H-indol-3-yl)ethenyl]indol-1-ium
CID 74934976
2-[2-(1,3-benzodioxol-5-yl)ethenyl]-1,3,3-trimethylindol-1-ium
CID 75196163

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]chromen-4-one?
The IUPAC name of 3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]chromen-4-one (CID 12067592) is 3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]chromen-4-one.
What is the SMILES notation for 3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]chromen-4-one?
The canonical SMILES for 3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]chromen-4-one is C[N+]1=C(/C=C/c2coc3ccccc3c2=O)C(C)(C)c2ccccc21.
What is the InChIKey of 3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]chromen-4-one?
The InChIKey is IOTSQRNHYUHQOV-OUKQBFOZSA-N. The full InChI is InChI=1S/C22H20NO2/c1-22(2)17-9-5-6-10-18(17)23(3)20(22)13-12-15-14-25-19-11-7-4-8-16(19)21(15)24/h4-14H,1-3H3/q+1/b13-12+.
What are the key properties of 3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]chromen-4-one?
3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]chromen-4-one has a molecular weight of 330.41 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]chromen-4-one is sourced from PubChem (CID 12067592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).