3-[2-[3-[2-(1H-indol-3-yl)ethyl]-4,5-dimethylimidazol-1-ium-1-yl]ethyl]-1H-indole

C25H27N4+ — CID 171353465

IUPAC3-[2-[3-[2-(1H-indol-3-yl)ethyl]-4,5-dimethylimidazol-1-ium-1-yl]ethyl]-1H-indole
SMILESCc1c(C)[n+](CCc2c[nH]c3ccccc23)cn1CCc1c[nH]c2ccccc12
InChIInChI=1S/C25H27N4/c1-18-19(2)29(14-12-21-16-27-25-10-6-4-8-23(21)25)17-28(18)13-11-20-15-26-24-9-5-3-7-22(20)24/h3-10,15-17,26-27H,11-14H2,1-2H3/q+1
InChIKeyYVJCSHZXSJPYJZ-UHFFFAOYSA-N
MW383.52 g/mol
LogP4.84
Rot. Bonds6

About 3-[2-[3-[2-(1H-indol-3-yl)ethyl]-4,5-dimethylimidazol-1-ium-1-yl]ethyl]-1H-indole

3-[2-[3-[2-(1H-indol-3-yl)ethyl]-4,5-dimethylimidazol-1-ium-1-yl]ethyl]-1H-indole (PubChem CID 171353465) has the molecular formula C25H27N4+ and a molecular weight of 383.52 g/mol. Its IUPAC name is 3-[2-[3-[2-(1H-indol-3-yl)ethyl]-4,5-dimethylimidazol-1-ium-1-yl]ethyl]-1H-indole.

Molecular Properties

Compound Name3-[2-[3-[2-(1H-indol-3-yl)ethyl]-4,5-dimethylimidazol-1-ium-1-yl]ethyl]-1H-indole
PubChem CID171353465
Molecular FormulaC25H27N4+
Molecular Weight383.52 g/mol
Exact Mass383.22
IUPAC Name3-[2-[3-[2-(1H-indol-3-yl)ethyl]-4,5-dimethylimidazol-1-ium-1-yl]ethyl]-1H-indole
SMILESCc1c(C)[n+](CCc2c[nH]c3ccccc23)cn1CCc1c[nH]c2ccccc12
InChIInChI=1S/C25H27N4/c1-18-19(2)29(14-12-21-16-27-25-10-6-4-8-23(21)25)17-28(18)13-11-20-15-26-24-9-5-3-7-22(20)24/h3-10,15-17,26-27H,11-14H2,1-2H3/q+1
InChIKeyYVJCSHZXSJPYJZ-UHFFFAOYSA-N
XLogP4.84
TPSA40.39 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 3-[2-[3-[2-(1H-indol-3-yl)ethyl]-4,5-dimethylimidazol-1-ium-1-yl]ethyl]-1H-indole?
The IUPAC name of 3-[2-[3-[2-(1H-indol-3-yl)ethyl]-4,5-dimethylimidazol-1-ium-1-yl]ethyl]-1H-indole (CID 171353465) is 3-[2-[3-[2-(1H-indol-3-yl)ethyl]-4,5-dimethylimidazol-1-ium-1-yl]ethyl]-1H-indole.
What is the SMILES notation for 3-[2-[3-[2-(1H-indol-3-yl)ethyl]-4,5-dimethylimidazol-1-ium-1-yl]ethyl]-1H-indole?
The canonical SMILES for 3-[2-[3-[2-(1H-indol-3-yl)ethyl]-4,5-dimethylimidazol-1-ium-1-yl]ethyl]-1H-indole is Cc1c(C)[n+](CCc2c[nH]c3ccccc23)cn1CCc1c[nH]c2ccccc12.
What is the InChIKey of 3-[2-[3-[2-(1H-indol-3-yl)ethyl]-4,5-dimethylimidazol-1-ium-1-yl]ethyl]-1H-indole?
The InChIKey is YVJCSHZXSJPYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N4/c1-18-19(2)29(14-12-21-16-27-25-10-6-4-8-23(21)25)17-28(18)13-11-20-15-26-24-9-5-3-7-22(20)24/h3-10,15-17,26-27H,11-14H2,1-2H3/q+1.
What are the key properties of 3-[2-[3-[2-(1H-indol-3-yl)ethyl]-4,5-dimethylimidazol-1-ium-1-yl]ethyl]-1H-indole?
3-[2-[3-[2-(1H-indol-3-yl)ethyl]-4,5-dimethylimidazol-1-ium-1-yl]ethyl]-1H-indole has a molecular weight of 383.52 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[2-(1H-indol-3-yl)ethyl]-4,5-dimethylimidazol-1-ium-1-yl]ethyl]-1H-indole is sourced from PubChem (CID 171353465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).