3-[[4-[(4-ethylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole

C22H29N3+2 — CID 4745832

IUPAC3-[[4-[(4-ethylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole
SMILESCCc1ccc(C[NH+]2CC[NH+](Cc3c[nH]c4ccccc34)CC2)cc1
InChIInChI=1S/C22H27N3/c1-2-18-7-9-19(10-8-18)16-24-11-13-25(14-12-24)17-20-15-23-22-6-4-3-5-21(20)22/h3-10,15,23H,2,11-14,16-17H2,1H3/p+2
InChIKeyWYKLMLBMHDEGJT-UHFFFAOYSA-P
MW335.50 g/mol
LogP1.21
Rot. Bonds5

About 3-[[4-[(4-ethylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole

3-[[4-[(4-ethylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole (PubChem CID 4745832) has the molecular formula C22H29N3+2 and a molecular weight of 335.50 g/mol. Its IUPAC name is 3-[[4-[(4-ethylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole.

Molecular Properties

Compound Name3-[[4-[(4-ethylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole
PubChem CID4745832
Molecular FormulaC22H29N3+2
Molecular Weight335.50 g/mol
Exact Mass335.24
IUPAC Name3-[[4-[(4-ethylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole
SMILESCCc1ccc(C[NH+]2CC[NH+](Cc3c[nH]c4ccccc34)CC2)cc1
InChIInChI=1S/C22H27N3/c1-2-18-7-9-19(10-8-18)16-24-11-13-25(14-12-24)17-20-15-23-22-6-4-3-5-21(20)22/h3-10,15,23H,2,11-14,16-17H2,1H3/p+2
InChIKeyWYKLMLBMHDEGJT-UHFFFAOYSA-P
XLogP1.21
TPSA24.67 Ų
H-Bond Donors3
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.50
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 100

Analyze 3-[[4-[(4-ethylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[4-[(4-bromophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole
CID 6981566
3-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-1H-indole
CID 5070524
3-[[4-[(4-nitrophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole
CID 4755188
3-(pyrrolidin-1-ium-1-ylmethyl)-1H-indole
CID 6947990
3-[[4-[(2-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole
CID 5053632
1,4-bis[(4-ethylphenyl)methyl]piperazine-1,4-diium
CID 6981095
3-ethyl-1H-indole;methanamine
CID 142222050
1-[(4-ethylphenyl)methyl]-4-(pyridin-1-ium-4-ylmethyl)piperazine-1,4-diium
CID 4741555
2-(1H-indol-3-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone
CID 9226035
2-(1H-indol-3-ylmethyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 2057057
3-ethyl-1H-quinolin-4-one
CID 10374897
1-[4-(4-ethylbenzoyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 32770411

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-ethylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole?
The IUPAC name of 3-[[4-[(4-ethylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole (CID 4745832) is 3-[[4-[(4-ethylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole.
What is the SMILES notation for 3-[[4-[(4-ethylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole?
The canonical SMILES for 3-[[4-[(4-ethylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole is CCc1ccc(C[NH+]2CC[NH+](Cc3c[nH]c4ccccc34)CC2)cc1.
What is the InChIKey of 3-[[4-[(4-ethylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole?
The InChIKey is WYKLMLBMHDEGJT-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H27N3/c1-2-18-7-9-19(10-8-18)16-24-11-13-25(14-12-24)17-20-15-23-22-6-4-3-5-21(20)22/h3-10,15,23H,2,11-14,16-17H2,1H3/p+2.
What are the key properties of 3-[[4-[(4-ethylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole?
3-[[4-[(4-ethylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole has a molecular weight of 335.50 g/mol, XLogP of 1.21, 5 rotatable bonds, 3 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4-ethylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole is sourced from PubChem (CID 4745832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).