3-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-1H-indole

C20H22N4O2 — CID 1126295

IUPAC3-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-1H-indole
SMILESO=[N+]([O-])c1ccc(CN2CCN(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
InChIKeyBFUYCBZDDJDIOZ-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.39
Rot. Bonds5

About 3-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-1H-indole

3-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-1H-indole (PubChem CID 1126295) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 3-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-1H-indole.

Molecular Properties

Compound Name3-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-1H-indole
PubChem CID1126295
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name3-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-1H-indole
SMILESO=[N+]([O-])c1ccc(CN2CCN(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
InChIKeyBFUYCBZDDJDIOZ-UHFFFAOYSA-N
XLogP3.39
TPSA65.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-1H-indole?
The IUPAC name of 3-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-1H-indole (CID 1126295) is 3-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-1H-indole.
What is the SMILES notation for 3-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-1H-indole?
The canonical SMILES for 3-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-1H-indole is O=[N+]([O-])c1ccc(CN2CCN(Cc3c[nH]c4ccccc34)CC2)cc1.
What is the InChIKey of 3-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-1H-indole?
The InChIKey is BFUYCBZDDJDIOZ-UHFFFAOYSA-N. 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.
What are the key properties of 3-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-1H-indole?
3-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-1H-indole has a molecular weight of 350.42 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-1H-indole is sourced from PubChem (CID 1126295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).