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

C14H21N3+2 — CID 5070524

IUPAC3-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-1H-indole
SMILESC[NH+]1CC[NH+](Cc2c[nH]c3ccccc23)CC1
InChIInChI=1S/C14H19N3/c1-16-6-8-17(9-7-16)11-12-10-15-14-5-3-2-4-13(12)14/h2-5,10,15H,6-9,11H2,1H3/p+2
InChIKeyYLWXBMKGZWALKM-UHFFFAOYSA-P
MW231.34 g/mol
LogP-0.92
Rot. Bonds2

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

3-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-1H-indole (PubChem CID 5070524) has the molecular formula C14H21N3+2 and a molecular weight of 231.34 g/mol. Its IUPAC name is 3-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-1H-indole.

Molecular Properties

Compound Name3-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-1H-indole
PubChem CID5070524
Molecular FormulaC14H21N3+2
Molecular Weight231.34 g/mol
Exact Mass231.17
IUPAC Name3-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-1H-indole
SMILESC[NH+]1CC[NH+](Cc2c[nH]c3ccccc23)CC1
InChIInChI=1S/C14H19N3/c1-16-6-8-17(9-7-16)11-12-10-15-14-5-3-2-4-13(12)14/h2-5,10,15H,6-9,11H2,1H3/p+2
InChIKeyYLWXBMKGZWALKM-UHFFFAOYSA-P
XLogP-0.92
TPSA24.67 Ų
H-Bond Donors3
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 5-0.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 100

Analyze 3-[(4-methylpiperazine-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-(pyrrolidin-1-ium-1-ylmethyl)-1H-indole
CID 6947990
3-[[4-[(4-ethylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole
CID 4745832
3-[[4-[(2-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole
CID 5053632
3-[[4-[(4-bromophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole
CID 6981566
3-[[4-[(4-nitrophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole
CID 4755188
2-(1H-indol-3-ylmethyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 2057057
N-[2-(1H-indol-3-yl)ethyl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8596498
[(2S)-3-(1H-indol-3-yl)-1-[[1-(1H-indol-3-ylmethyl)piperidin-1-ium-4-yl]amino]-1-oxopropan-2-yl]azanium
CID 117072010
3-ethyl-1H-indole;methanamine
CID 142222050
3-[4-(1H-indol-3-yl)butyl]-1H-indole
CID 57060044
CID 135044640
CID 135044640
2-(1H-indol-3-ylmethyl)-1,1-dimethylhydrazine
CID 83003617

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-1H-indole?
The IUPAC name of 3-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-1H-indole (CID 5070524) is 3-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-1H-indole.
What is the SMILES notation for 3-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-1H-indole?
The canonical SMILES for 3-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-1H-indole is C[NH+]1CC[NH+](Cc2c[nH]c3ccccc23)CC1.
What is the InChIKey of 3-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-1H-indole?
The InChIKey is YLWXBMKGZWALKM-UHFFFAOYSA-P. The full InChI is InChI=1S/C14H19N3/c1-16-6-8-17(9-7-16)11-12-10-15-14-5-3-2-4-13(12)14/h2-5,10,15H,6-9,11H2,1H3/p+2.
What are the key properties of 3-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-1H-indole?
3-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-1H-indole has a molecular weight of 231.34 g/mol, XLogP of -0.92, 2 rotatable bonds, 3 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-1H-indole is sourced from PubChem (CID 5070524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).