methyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylate iodide

C23H26INO4 — CID 146050921

IUPACmethyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylate iodide
SMILESCOC(=O)c1ccc2c(c1)C(C)(C)C(/C=C/c1ccc(OC)c(OC)c1)=[N+]2C.[I-]
InChIInChI=1S/C23H26NO4.HI/c1-23(2)17-14-16(22(25)28-6)9-10-18(17)24(3)21(23)12-8-15-7-11-19(26-4)20(13-15)27-5;/h7-14H,1-6H3;1H/q+1;/p-1/b12-8+;
InChIKeyHYYNNXJNIUVIGX-MXZHIVQLSA-M
MW507.37 g/mol
LogP1.21
Rot. Bonds5

About methyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylate iodide

methyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylate iodide (PubChem CID 146050921) has the molecular formula C23H26INO4 and a molecular weight of 507.37 g/mol. Its IUPAC name is methyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylate iodide.

Molecular Properties

Compound Namemethyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylate iodide
PubChem CID146050921
Molecular FormulaC23H26INO4
Molecular Weight507.37 g/mol
Exact Mass507.09
IUPAC Namemethyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylate iodide
SMILESCOC(=O)c1ccc2c(c1)C(C)(C)C(/C=C/c1ccc(OC)c(OC)c1)=[N+]2C.[I-]
InChIInChI=1S/C23H26NO4.HI/c1-23(2)17-14-16(22(25)28-6)9-10-18(17)24(3)21(23)12-8-15-7-11-19(26-4)20(13-15)27-5;/h7-14H,1-6H3;1H/q+1;/p-1/b12-8+;
InChIKeyHYYNNXJNIUVIGX-MXZHIVQLSA-M
XLogP1.21
TPSA47.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.37
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylate iodide
CID 45489366
methyl 1,3,3-trimethyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]indol-1-ium-5-carboxylate
CID 46499643
methyl 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3,3-trimethylindol-1-ium-6-carboxylate
CID 46500809
1,3,3-trimethyl-2-[2-[4-(N-phenylanilino)phenyl]ethenyl]indol-1-ium-5-carboxylic acid iodide
CID 177251068
methyl 1-ethyl-2-[2-(4-methoxyphenyl)ethenyl]-3,3-dimethylindol-1-ium-6-carboxylate
CID 75196259
2-[2-[4-(diethylamino)phenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid
CID 177251072
methyl 2-[2-[2-(4-chlorophenyl)-1-methylindol-3-yl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylate
CID 53424055
2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid
CID 59595218
methyl 4-(3,4-dimethoxyphenyl)benzoate
CID 14570120
dimethyl 5-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzene-1,3-dicarboxylate
CID 1328960
N-[4-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]phenyl]acetamide
CID 141461725
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylate iodide?
The IUPAC name of methyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylate iodide (CID 146050921) is methyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylate iodide.
What is the SMILES notation for methyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylate iodide?
The canonical SMILES for methyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylate iodide is COC(=O)c1ccc2c(c1)C(C)(C)C(/C=C/c1ccc(OC)c(OC)c1)=[N+]2C.[I-].
What is the InChIKey of methyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylate iodide?
The InChIKey is HYYNNXJNIUVIGX-MXZHIVQLSA-M. The full InChI is InChI=1S/C23H26NO4.HI/c1-23(2)17-14-16(22(25)28-6)9-10-18(17)24(3)21(23)12-8-15-7-11-19(26-4)20(13-15)27-5;/h7-14H,1-6H3;1H/q+1;/p-1/b12-8+;.
What are the key properties of methyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylate iodide?
methyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylate iodide has a molecular weight of 507.37 g/mol, XLogP of 1.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylate iodide is sourced from PubChem (CID 146050921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).