1,3,3-trimethyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]indol-1-ium chloride

C22H23ClN2 — CID 6433357

IUPAC1,3,3-trimethyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]indol-1-ium chloride
SMILESCc1[nH]c2ccccc2c1/C=C/C1=[N+](C)c2ccccc2C1(C)C.[Cl-]
InChIInChI=1S/C22H22N2.ClH/c1-15-16(17-9-5-7-11-19(17)23-15)13-14-21-22(2,3)18-10-6-8-12-20(18)24(21)4;/h5-14H,1-4H3;1H
InChIKeyZOMLUNRKXJYKPD-UHFFFAOYSA-N
MW350.89 g/mol
LogP2.20
Rot. Bonds2

About 1,3,3-trimethyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]indol-1-ium chloride

1,3,3-trimethyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]indol-1-ium chloride (PubChem CID 6433357) has the molecular formula C22H23ClN2 and a molecular weight of 350.89 g/mol. Its IUPAC name is 1,3,3-trimethyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]indol-1-ium chloride.

Molecular Properties

Compound Name1,3,3-trimethyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]indol-1-ium chloride
PubChem CID6433357
Molecular FormulaC22H23ClN2
Molecular Weight350.89 g/mol
Exact Mass350.15
IUPAC Name1,3,3-trimethyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]indol-1-ium chloride
SMILESCc1[nH]c2ccccc2c1/C=C/C1=[N+](C)c2ccccc2C1(C)C.[Cl-]
InChIInChI=1S/C22H22N2.ClH/c1-15-16(17-9-5-7-11-19(17)23-15)13-14-21-22(2,3)18-10-6-8-12-20(18)24(21)4;/h5-14H,1-4H3;1H
InChIKeyZOMLUNRKXJYKPD-UHFFFAOYSA-N
XLogP2.20
TPSA18.80 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.89
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,3,3-trimethyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]indol-1-ium chloride 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 1,3,3-trimethyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]indol-1-ium chloride?
The IUPAC name of 1,3,3-trimethyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]indol-1-ium chloride (CID 6433357) is 1,3,3-trimethyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]indol-1-ium chloride.
What is the SMILES notation for 1,3,3-trimethyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]indol-1-ium chloride?
The canonical SMILES for 1,3,3-trimethyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]indol-1-ium chloride is Cc1[nH]c2ccccc2c1/C=C/C1=[N+](C)c2ccccc2C1(C)C.[Cl-].
What is the InChIKey of 1,3,3-trimethyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]indol-1-ium chloride?
The InChIKey is ZOMLUNRKXJYKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2.ClH/c1-15-16(17-9-5-7-11-19(17)23-15)13-14-21-22(2,3)18-10-6-8-12-20(18)24(21)4;/h5-14H,1-4H3;1H.
What are the key properties of 1,3,3-trimethyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]indol-1-ium chloride?
1,3,3-trimethyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]indol-1-ium chloride has a molecular weight of 350.89 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-trimethyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]indol-1-ium chloride is sourced from PubChem (CID 6433357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).