1,3,3-trimethyl-2-[(E)-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethenyl]indol-1-ium chloride

C22H24ClN3 — CID 6441543

IUPAC1,3,3-trimethyl-2-[(E)-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethenyl]indol-1-ium chloride
SMILESC[N+]1=C(/C=C/N2CCC(c3ccccc3)=N2)C(C)(C)c2ccccc21.[Cl-]
InChIInChI=1S/C22H24N3.ClH/c1-22(2)18-11-7-8-12-20(18)24(3)21(22)14-16-25-15-13-19(23-25)17-9-5-4-6-10-17;/h4-12,14,16H,13,15H2,1-3H3;1H/q+1;/p-1
InChIKeyLREPJTVZWHYTSV-UHFFFAOYSA-M
MW365.91 g/mol
LogP1.32
Rot. Bonds3

About 1,3,3-trimethyl-2-[(E)-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethenyl]indol-1-ium chloride

1,3,3-trimethyl-2-[(E)-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethenyl]indol-1-ium chloride (PubChem CID 6441543) has the molecular formula C22H24ClN3 and a molecular weight of 365.91 g/mol. Its IUPAC name is 1,3,3-trimethyl-2-[(E)-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethenyl]indol-1-ium chloride.

Molecular Properties

Compound Name1,3,3-trimethyl-2-[(E)-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethenyl]indol-1-ium chloride
PubChem CID6441543
Molecular FormulaC22H24ClN3
Molecular Weight365.91 g/mol
Exact Mass365.17
IUPAC Name1,3,3-trimethyl-2-[(E)-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethenyl]indol-1-ium chloride
SMILESC[N+]1=C(/C=C/N2CCC(c3ccccc3)=N2)C(C)(C)c2ccccc21.[Cl-]
InChIInChI=1S/C22H24N3.ClH/c1-22(2)18-11-7-8-12-20(18)24(3)21(22)14-16-25-15-13-19(23-25)17-9-5-4-6-10-17;/h4-12,14,16H,13,15H2,1-3H3;1H/q+1;/p-1
InChIKeyLREPJTVZWHYTSV-UHFFFAOYSA-M
XLogP1.32
TPSA18.61 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.91
LogP ≤ 51.32
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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Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-2-[(E)-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethenyl]indol-1-ium chloride?
The IUPAC name of 1,3,3-trimethyl-2-[(E)-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethenyl]indol-1-ium chloride (CID 6441543) is 1,3,3-trimethyl-2-[(E)-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethenyl]indol-1-ium chloride.
What is the SMILES notation for 1,3,3-trimethyl-2-[(E)-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethenyl]indol-1-ium chloride?
The canonical SMILES for 1,3,3-trimethyl-2-[(E)-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethenyl]indol-1-ium chloride is C[N+]1=C(/C=C/N2CCC(c3ccccc3)=N2)C(C)(C)c2ccccc21.[Cl-].
What is the InChIKey of 1,3,3-trimethyl-2-[(E)-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethenyl]indol-1-ium chloride?
The InChIKey is LREPJTVZWHYTSV-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H24N3.ClH/c1-22(2)18-11-7-8-12-20(18)24(3)21(22)14-16-25-15-13-19(23-25)17-9-5-4-6-10-17;/h4-12,14,16H,13,15H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1,3,3-trimethyl-2-[(E)-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethenyl]indol-1-ium chloride?
1,3,3-trimethyl-2-[(E)-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethenyl]indol-1-ium chloride has a molecular weight of 365.91 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-trimethyl-2-[(E)-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethenyl]indol-1-ium chloride is sourced from PubChem (CID 6441543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).