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

C20H24N4O2+2 — CID 4755188

IUPAC3-[[4-[(4-nitrophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole
SMILESO=[N+]([O-])c1ccc(C[NH+]2CC[NH+](Cc3c[nH]c4ccccc34)CC2)cc1
InChIInChI=1S/C20H22N4O2/c25-24(26)18-7-5-16(6-8-18)14-22-9-11-23(12-10-22)15-17-13-21-20-4-2-1-3-19(17)20/h1-8,13,21H,9-12,14-15H2/p+2
InChIKeyBFUYCBZDDJDIOZ-UHFFFAOYSA-P
MW352.44 g/mol
LogP0.56
Rot. Bonds5

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

3-[[4-[(4-nitrophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole (PubChem CID 4755188) has the molecular formula C20H24N4O2+2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 3-[[4-[(4-nitrophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole.

Molecular Properties

Compound Name3-[[4-[(4-nitrophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole
PubChem CID4755188
Molecular FormulaC20H24N4O2+2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name3-[[4-[(4-nitrophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole
SMILESO=[N+]([O-])c1ccc(C[NH+]2CC[NH+](Cc3c[nH]c4ccccc34)CC2)cc1
InChIInChI=1S/C20H22N4O2/c25-24(26)18-7-5-16(6-8-18)14-22-9-11-23(12-10-22)15-17-13-21-20-4-2-1-3-19(17)20/h1-8,13,21H,9-12,14-15H2/p+2
InChIKeyBFUYCBZDDJDIOZ-UHFFFAOYSA-P
XLogP0.56
TPSA67.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[[4-[(4-nitrophenyl)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-ethylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole
CID 4745832
3-[[4-[(4-bromophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole
CID 6981566
1-(naphthalen-1-ylmethyl)-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium
CID 6981606
1-benzyl-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium
CID 6939615
3-(pyrrolidin-1-ium-1-ylmethyl)-1H-indole
CID 6947990
3-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-1H-indole
CID 5070524
1-[(2-bromophenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium
CID 6981701
3-[[4-[(2-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole
CID 5053632
3-[(4-nitrophenyl)sulfanylmethyl]-1H-indole
CID 134095550
N-benzyl-2-(1H-indol-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 138903568
3-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid
CID 90486114
methyl 3-(1H-indol-3-yl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate
CID 78779969

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-nitrophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole?
The IUPAC name of 3-[[4-[(4-nitrophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole (CID 4755188) is 3-[[4-[(4-nitrophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole.
What is the SMILES notation for 3-[[4-[(4-nitrophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole?
The canonical SMILES for 3-[[4-[(4-nitrophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole is O=[N+]([O-])c1ccc(C[NH+]2CC[NH+](Cc3c[nH]c4ccccc34)CC2)cc1.
What is the InChIKey of 3-[[4-[(4-nitrophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole?
The InChIKey is BFUYCBZDDJDIOZ-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H22N4O2/c25-24(26)18-7-5-16(6-8-18)14-22-9-11-23(12-10-22)15-17-13-21-20-4-2-1-3-19(17)20/h1-8,13,21H,9-12,14-15H2/p+2.
What are the key properties of 3-[[4-[(4-nitrophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole?
3-[[4-[(4-nitrophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole has a molecular weight of 352.44 g/mol, XLogP of 0.56, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4-nitrophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole is sourced from PubChem (CID 4755188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).