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

C29H35N4+ — CID 171344953

IUPAC3-[2-[3-[2-(1H-indol-3-yl)ethyl]-4,5-dimethyl-2-(2-methylpropyl)imidazol-1-ium-1-yl]ethyl]-1H-indole
SMILESCc1c(C)[n+](CCc2c[nH]c3ccccc23)c(CC(C)C)n1CCc1c[nH]c2ccccc12
InChIInChI=1S/C29H35N4/c1-20(2)17-29-32(15-13-23-18-30-27-11-7-5-9-25(23)27)21(3)22(4)33(29)16-14-24-19-31-28-12-8-6-10-26(24)28/h5-12,18-20,30-31H,13-17H2,1-4H3/q+1
InChIKeyIXCFQGVSEKBUGS-UHFFFAOYSA-N
MW439.63 g/mol
LogP6.04
Rot. Bonds8

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

3-[2-[3-[2-(1H-indol-3-yl)ethyl]-4,5-dimethyl-2-(2-methylpropyl)imidazol-1-ium-1-yl]ethyl]-1H-indole (PubChem CID 171344953) has the molecular formula C29H35N4+ and a molecular weight of 439.63 g/mol. Its IUPAC name is 3-[2-[3-[2-(1H-indol-3-yl)ethyl]-4,5-dimethyl-2-(2-methylpropyl)imidazol-1-ium-1-yl]ethyl]-1H-indole.

Molecular Properties

Compound Name3-[2-[3-[2-(1H-indol-3-yl)ethyl]-4,5-dimethyl-2-(2-methylpropyl)imidazol-1-ium-1-yl]ethyl]-1H-indole
PubChem CID171344953
Molecular FormulaC29H35N4+
Molecular Weight439.63 g/mol
Exact Mass439.29
IUPAC Name3-[2-[3-[2-(1H-indol-3-yl)ethyl]-4,5-dimethyl-2-(2-methylpropyl)imidazol-1-ium-1-yl]ethyl]-1H-indole
SMILESCc1c(C)[n+](CCc2c[nH]c3ccccc23)c(CC(C)C)n1CCc1c[nH]c2ccccc12
InChIInChI=1S/C29H35N4/c1-20(2)17-29-32(15-13-23-18-30-27-11-7-5-9-25(23)27)21(3)22(4)33(29)16-14-24-19-31-28-12-8-6-10-26(24)28/h5-12,18-20,30-31H,13-17H2,1-4H3/q+1
InChIKeyIXCFQGVSEKBUGS-UHFFFAOYSA-N
XLogP6.04
TPSA40.39 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.63
LogP ≤ 56.04
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-(2-methylpropyl)imidazol-1-ium-1-yl]ethyl]-1H-indole?
The IUPAC name of 3-[2-[3-[2-(1H-indol-3-yl)ethyl]-4,5-dimethyl-2-(2-methylpropyl)imidazol-1-ium-1-yl]ethyl]-1H-indole (CID 171344953) is 3-[2-[3-[2-(1H-indol-3-yl)ethyl]-4,5-dimethyl-2-(2-methylpropyl)imidazol-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-(2-methylpropyl)imidazol-1-ium-1-yl]ethyl]-1H-indole?
The canonical SMILES for 3-[2-[3-[2-(1H-indol-3-yl)ethyl]-4,5-dimethyl-2-(2-methylpropyl)imidazol-1-ium-1-yl]ethyl]-1H-indole is Cc1c(C)[n+](CCc2c[nH]c3ccccc23)c(CC(C)C)n1CCc1c[nH]c2ccccc12.
What is the InChIKey of 3-[2-[3-[2-(1H-indol-3-yl)ethyl]-4,5-dimethyl-2-(2-methylpropyl)imidazol-1-ium-1-yl]ethyl]-1H-indole?
The InChIKey is IXCFQGVSEKBUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N4/c1-20(2)17-29-32(15-13-23-18-30-27-11-7-5-9-25(23)27)21(3)22(4)33(29)16-14-24-19-31-28-12-8-6-10-26(24)28/h5-12,18-20,30-31H,13-17H2,1-4H3/q+1.
What are the key properties of 3-[2-[3-[2-(1H-indol-3-yl)ethyl]-4,5-dimethyl-2-(2-methylpropyl)imidazol-1-ium-1-yl]ethyl]-1H-indole?
3-[2-[3-[2-(1H-indol-3-yl)ethyl]-4,5-dimethyl-2-(2-methylpropyl)imidazol-1-ium-1-yl]ethyl]-1H-indole has a molecular weight of 439.63 g/mol, XLogP of 6.04, 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-(2-methylpropyl)imidazol-1-ium-1-yl]ethyl]-1H-indole is sourced from PubChem (CID 171344953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).