methyl 2-[2-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]indol-1-yl]acetate iodide

C20H21IN2O2 — CID 24747121

IUPACmethyl 2-[2-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]indol-1-yl]acetate iodide
SMILESCOC(=O)Cn1c(C)c(/C=C/c2cc[n+](C)cc2)c2ccccc21.[I-]
InChIInChI=1S/C20H21N2O2.HI/c1-15-17(9-8-16-10-12-21(2)13-11-16)18-6-4-5-7-19(18)22(15)14-20(23)24-3;/h4-13H,14H2,1-3H3;1H/q+1;/p-1
InChIKeyXYYCURUQCSAYME-UHFFFAOYSA-M
MW448.30 g/mol
LogP0.12
Rot. Bonds4

About methyl 2-[2-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]indol-1-yl]acetate iodide

methyl 2-[2-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]indol-1-yl]acetate iodide (PubChem CID 24747121) has the molecular formula C20H21IN2O2 and a molecular weight of 448.30 g/mol. Its IUPAC name is methyl 2-[2-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]indol-1-yl]acetate iodide.

Molecular Properties

Compound Namemethyl 2-[2-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]indol-1-yl]acetate iodide
PubChem CID24747121
Molecular FormulaC20H21IN2O2
Molecular Weight448.30 g/mol
Exact Mass448.06
IUPAC Namemethyl 2-[2-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]indol-1-yl]acetate iodide
SMILESCOC(=O)Cn1c(C)c(/C=C/c2cc[n+](C)cc2)c2ccccc21.[I-]
InChIInChI=1S/C20H21N2O2.HI/c1-15-17(9-8-16-10-12-21(2)13-11-16)18-6-4-5-7-19(18)22(15)14-20(23)24-3;/h4-13H,14H2,1-3H3;1H/q+1;/p-1
InChIKeyXYYCURUQCSAYME-UHFFFAOYSA-M
XLogP0.12
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.30
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-[2-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]indol-1-yl]acetate iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]indol-1-yl]acetate iodide?
The IUPAC name of methyl 2-[2-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]indol-1-yl]acetate iodide (CID 24747121) is methyl 2-[2-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]indol-1-yl]acetate iodide.
What is the SMILES notation for methyl 2-[2-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]indol-1-yl]acetate iodide?
The canonical SMILES for methyl 2-[2-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]indol-1-yl]acetate iodide is COC(=O)Cn1c(C)c(/C=C/c2cc[n+](C)cc2)c2ccccc21.[I-].
What is the InChIKey of methyl 2-[2-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]indol-1-yl]acetate iodide?
The InChIKey is XYYCURUQCSAYME-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H21N2O2.HI/c1-15-17(9-8-16-10-12-21(2)13-11-16)18-6-4-5-7-19(18)22(15)14-20(23)24-3;/h4-13H,14H2,1-3H3;1H/q+1;/p-1.
What are the key properties of methyl 2-[2-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]indol-1-yl]acetate iodide?
methyl 2-[2-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]indol-1-yl]acetate iodide has a molecular weight of 448.30 g/mol, XLogP of 0.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]indol-1-yl]acetate iodide is sourced from PubChem (CID 24747121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).