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

C30H37N4+ — CID 171352081

IUPAC3-[2-[3-[2-(1H-indol-3-yl)ethyl]-4-methyl-2,5-dipropylimidazol-1-ium-1-yl]ethyl]-1H-indole
SMILESCCCc1c(C)n(CCc2c[nH]c3ccccc23)c(CCC)[n+]1CCc1c[nH]c2ccccc12
InChIInChI=1S/C30H37N4/c1-4-10-29-22(3)33(18-16-23-20-31-27-14-8-6-12-25(23)27)30(11-5-2)34(29)19-17-24-21-32-28-15-9-7-13-26(24)28/h6-9,12-15,20-21,31-32H,4-5,10-11,16-19H2,1-3H3/q+1
InChIKeySAXHXVMJIVYVCV-UHFFFAOYSA-N
MW453.65 g/mol
LogP6.44
Rot. Bonds10

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

3-[2-[3-[2-(1H-indol-3-yl)ethyl]-4-methyl-2,5-dipropylimidazol-1-ium-1-yl]ethyl]-1H-indole (PubChem CID 171352081) has the molecular formula C30H37N4+ and a molecular weight of 453.65 g/mol. Its IUPAC name is 3-[2-[3-[2-(1H-indol-3-yl)ethyl]-4-methyl-2,5-dipropylimidazol-1-ium-1-yl]ethyl]-1H-indole.

Molecular Properties

Compound Name3-[2-[3-[2-(1H-indol-3-yl)ethyl]-4-methyl-2,5-dipropylimidazol-1-ium-1-yl]ethyl]-1H-indole
PubChem CID171352081
Molecular FormulaC30H37N4+
Molecular Weight453.65 g/mol
Exact Mass453.30
IUPAC Name3-[2-[3-[2-(1H-indol-3-yl)ethyl]-4-methyl-2,5-dipropylimidazol-1-ium-1-yl]ethyl]-1H-indole
SMILESCCCc1c(C)n(CCc2c[nH]c3ccccc23)c(CCC)[n+]1CCc1c[nH]c2ccccc12
InChIInChI=1S/C30H37N4/c1-4-10-29-22(3)33(18-16-23-20-31-27-14-8-6-12-25(23)27)30(11-5-2)34(29)19-17-24-21-32-28-15-9-7-13-26(24)28/h6-9,12-15,20-21,31-32H,4-5,10-11,16-19H2,1-3H3/q+1
InChIKeySAXHXVMJIVYVCV-UHFFFAOYSA-N
XLogP6.44
TPSA40.39 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.65
LogP ≤ 56.44
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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Related Compounds

3-[2-[4,5-dimethyl-3-(3-methylbutyl)-2-propylimidazol-3-ium-1-yl]ethyl]-1H-indole
CID 171342442
diethyl 1-[2-(1H-indol-3-yl)ethyl]-2,5-dimethylpyrrole-3,4-dicarboxylate
CID 1288214
3-heptyl-1H-indole
CID 15360907
3-[4-(1H-indol-3-yl)butyl]-1H-indole
CID 57060044
3-(2-pyrrolidin-1-ylethyl)-1H-indole
CID 26393
3-(1H-indol-3-yl)propane-1,1-diol
CID 22219738
1-(1H-indol-3-yl)hexan-3-one
CID 166814803
2-[2-(1H-indol-3-yl)ethyl]-5-methylisoindole-1,3-dione
CID 1204633
6-hydroxy-1,3-bis[2-(1H-indol-3-yl)ethyl]pyrimidine-2,4-dione
CID 90716219
4-amino-3-[2-(1H-indol-3-yl)ethyl]-6-methylquinazoline-2-thione
CID 135142494
3-[2-(5-ethylimidazol-1-yl)ethyl]-1H-indole
CID 134268652
3-ethyl-1H-indole;methanamine
CID 142222050

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[2-(1H-indol-3-yl)ethyl]-4-methyl-2,5-dipropylimidazol-1-ium-1-yl]ethyl]-1H-indole?
The IUPAC name of 3-[2-[3-[2-(1H-indol-3-yl)ethyl]-4-methyl-2,5-dipropylimidazol-1-ium-1-yl]ethyl]-1H-indole (CID 171352081) is 3-[2-[3-[2-(1H-indol-3-yl)ethyl]-4-methyl-2,5-dipropylimidazol-1-ium-1-yl]ethyl]-1H-indole.
What is the SMILES notation for 3-[2-[3-[2-(1H-indol-3-yl)ethyl]-4-methyl-2,5-dipropylimidazol-1-ium-1-yl]ethyl]-1H-indole?
The canonical SMILES for 3-[2-[3-[2-(1H-indol-3-yl)ethyl]-4-methyl-2,5-dipropylimidazol-1-ium-1-yl]ethyl]-1H-indole is CCCc1c(C)n(CCc2c[nH]c3ccccc23)c(CCC)[n+]1CCc1c[nH]c2ccccc12.
What is the InChIKey of 3-[2-[3-[2-(1H-indol-3-yl)ethyl]-4-methyl-2,5-dipropylimidazol-1-ium-1-yl]ethyl]-1H-indole?
The InChIKey is SAXHXVMJIVYVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N4/c1-4-10-29-22(3)33(18-16-23-20-31-27-14-8-6-12-25(23)27)30(11-5-2)34(29)19-17-24-21-32-28-15-9-7-13-26(24)28/h6-9,12-15,20-21,31-32H,4-5,10-11,16-19H2,1-3H3/q+1.
What are the key properties of 3-[2-[3-[2-(1H-indol-3-yl)ethyl]-4-methyl-2,5-dipropylimidazol-1-ium-1-yl]ethyl]-1H-indole?
3-[2-[3-[2-(1H-indol-3-yl)ethyl]-4-methyl-2,5-dipropylimidazol-1-ium-1-yl]ethyl]-1H-indole has a molecular weight of 453.65 g/mol, XLogP of 6.44, 10 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-methyl-2,5-dipropylimidazol-1-ium-1-yl]ethyl]-1H-indole is sourced from PubChem (CID 171352081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).