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

C28H33N4+ — CID 171355729

IUPAC3-[2-[3-[2-(1H-indol-3-yl)ethyl]-4,5-dimethyl-2-propylimidazol-1-ium-1-yl]ethyl]-1H-indole
SMILESCCCc1n(CCc2c[nH]c3ccccc23)c(C)c(C)[n+]1CCc1c[nH]c2ccccc12
InChIInChI=1S/C28H33N4/c1-4-9-28-31(16-14-22-18-29-26-12-7-5-10-24(22)26)20(2)21(3)32(28)17-15-23-19-30-27-13-8-6-11-25(23)27/h5-8,10-13,18-19,29-30H,4,9,14-17H2,1-3H3/q+1
InChIKeyCELKXWDQNLWDDM-UHFFFAOYSA-N
MW425.60 g/mol
LogP5.79
Rot. Bonds8

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

3-[2-[3-[2-(1H-indol-3-yl)ethyl]-4,5-dimethyl-2-propylimidazol-1-ium-1-yl]ethyl]-1H-indole (PubChem CID 171355729) has the molecular formula C28H33N4+ and a molecular weight of 425.60 g/mol. Its IUPAC name is 3-[2-[3-[2-(1H-indol-3-yl)ethyl]-4,5-dimethyl-2-propylimidazol-1-ium-1-yl]ethyl]-1H-indole.

Molecular Properties

Compound Name3-[2-[3-[2-(1H-indol-3-yl)ethyl]-4,5-dimethyl-2-propylimidazol-1-ium-1-yl]ethyl]-1H-indole
PubChem CID171355729
Molecular FormulaC28H33N4+
Molecular Weight425.60 g/mol
Exact Mass425.27
IUPAC Name3-[2-[3-[2-(1H-indol-3-yl)ethyl]-4,5-dimethyl-2-propylimidazol-1-ium-1-yl]ethyl]-1H-indole
SMILESCCCc1n(CCc2c[nH]c3ccccc23)c(C)c(C)[n+]1CCc1c[nH]c2ccccc12
InChIInChI=1S/C28H33N4/c1-4-9-28-31(16-14-22-18-29-26-12-7-5-10-24(22)26)20(2)21(3)32(28)17-15-23-19-30-27-13-8-6-11-25(23)27/h5-8,10-13,18-19,29-30H,4,9,14-17H2,1-3H3/q+1
InChIKeyCELKXWDQNLWDDM-UHFFFAOYSA-N
XLogP5.79
TPSA40.39 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.60
LogP ≤ 55.79
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-dimethyl-2-propylimidazol-1-ium-1-yl]ethyl]-1H-indole?
The IUPAC name of 3-[2-[3-[2-(1H-indol-3-yl)ethyl]-4,5-dimethyl-2-propylimidazol-1-ium-1-yl]ethyl]-1H-indole (CID 171355729) is 3-[2-[3-[2-(1H-indol-3-yl)ethyl]-4,5-dimethyl-2-propylimidazol-1-ium-1-yl]ethyl]-1H-indole.
What is the SMILES notation for 3-[2-[3-[2-(1H-indol-3-yl)ethyl]-4,5-dimethyl-2-propylimidazol-1-ium-1-yl]ethyl]-1H-indole?
The canonical SMILES for 3-[2-[3-[2-(1H-indol-3-yl)ethyl]-4,5-dimethyl-2-propylimidazol-1-ium-1-yl]ethyl]-1H-indole is CCCc1n(CCc2c[nH]c3ccccc23)c(C)c(C)[n+]1CCc1c[nH]c2ccccc12.
What is the InChIKey of 3-[2-[3-[2-(1H-indol-3-yl)ethyl]-4,5-dimethyl-2-propylimidazol-1-ium-1-yl]ethyl]-1H-indole?
The InChIKey is CELKXWDQNLWDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N4/c1-4-9-28-31(16-14-22-18-29-26-12-7-5-10-24(22)26)20(2)21(3)32(28)17-15-23-19-30-27-13-8-6-11-25(23)27/h5-8,10-13,18-19,29-30H,4,9,14-17H2,1-3H3/q+1.
What are the key properties of 3-[2-[3-[2-(1H-indol-3-yl)ethyl]-4,5-dimethyl-2-propylimidazol-1-ium-1-yl]ethyl]-1H-indole?
3-[2-[3-[2-(1H-indol-3-yl)ethyl]-4,5-dimethyl-2-propylimidazol-1-ium-1-yl]ethyl]-1H-indole has a molecular weight of 425.60 g/mol, XLogP of 5.79, 8 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-dimethyl-2-propylimidazol-1-ium-1-yl]ethyl]-1H-indole is sourced from PubChem (CID 171355729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).