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

C20H24BrN3+2 — CID 6981566

IUPAC3-[[4-[(4-bromophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole
SMILESBrc1ccc(C[NH+]2CC[NH+](Cc3c[nH]c4ccccc34)CC2)cc1
InChIInChI=1S/C20H22BrN3/c21-18-7-5-16(6-8-18)14-23-9-11-24(12-10-23)15-17-13-22-20-4-2-1-3-19(17)20/h1-8,13,22H,9-12,14-15H2/p+2
InChIKeyWCGNEUNDEPMGTB-UHFFFAOYSA-P
MW386.34 g/mol
LogP1.41
Rot. Bonds4

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

3-[[4-[(4-bromophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole (PubChem CID 6981566) has the molecular formula C20H24BrN3+2 and a molecular weight of 386.34 g/mol. Its IUPAC name is 3-[[4-[(4-bromophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole.

Molecular Properties

Compound Name3-[[4-[(4-bromophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole
PubChem CID6981566
Molecular FormulaC20H24BrN3+2
Molecular Weight386.34 g/mol
Exact Mass385.11
IUPAC Name3-[[4-[(4-bromophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole
SMILESBrc1ccc(C[NH+]2CC[NH+](Cc3c[nH]c4ccccc34)CC2)cc1
InChIInChI=1S/C20H22BrN3/c21-18-7-5-16(6-8-18)14-23-9-11-24(12-10-23)15-17-13-22-20-4-2-1-3-19(17)20/h1-8,13,22H,9-12,14-15H2/p+2
InChIKeyWCGNEUNDEPMGTB-UHFFFAOYSA-P
XLogP1.41
TPSA24.67 Ų
H-Bond Donors3
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.34
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 100

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Related Compounds

3-[[4-[(4-ethylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole
CID 4745832
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-methylpiperazine-1,4-diium-1-yl)methyl]-1H-indole
CID 5070524
3-[[4-[(2-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole
CID 5053632
4-bromo-N-(1H-indol-3-ylmethyl)aniline
CID 672214
3-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid
CID 17367071
2-(1H-indol-3-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone
CID 9226035
[(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
N-(4-bromophenyl)-2-(1H-indol-3-yl)acetamide
CID 2093840
2-(1H-indol-3-ylmethyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 2057057
2-(4-bromophenyl)-N-(1H-indol-3-ylmethyl)propan-2-amine
CID 62330459

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-bromophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole?
The IUPAC name of 3-[[4-[(4-bromophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole (CID 6981566) is 3-[[4-[(4-bromophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole.
What is the SMILES notation for 3-[[4-[(4-bromophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole?
The canonical SMILES for 3-[[4-[(4-bromophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole is Brc1ccc(C[NH+]2CC[NH+](Cc3c[nH]c4ccccc34)CC2)cc1.
What is the InChIKey of 3-[[4-[(4-bromophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole?
The InChIKey is WCGNEUNDEPMGTB-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H22BrN3/c21-18-7-5-16(6-8-18)14-23-9-11-24(12-10-23)15-17-13-22-20-4-2-1-3-19(17)20/h1-8,13,22H,9-12,14-15H2/p+2.
What are the key properties of 3-[[4-[(4-bromophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole?
3-[[4-[(4-bromophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole has a molecular weight of 386.34 g/mol, XLogP of 1.41, 4 rotatable bonds, 3 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4-bromophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole is sourced from PubChem (CID 6981566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).