4-[4-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperazin-1-yl]-1H-indole

C26H27FN8O2 — CID 3859252

IUPAC4-[4-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperazin-1-yl]-1H-indole
SMILESO=[N+]([O-])c1c(N2CCN(c3ccccc3F)CC2)ncnc1N1CCN(c2cccc3[nH]ccc23)CC1
InChIInChI=1S/C26H27FN8O2/c27-20-4-1-2-6-23(20)32-12-16-34(17-13-32)26-24(35(36)37)25(29-18-30-26)33-14-10-31(11-15-33)22-7-3-5-21-19(22)8-9-28-21/h1-9,18,28H,10-17H2
InChIKeyXQEIXCVHQXXDOM-UHFFFAOYSA-N
MW502.55 g/mol
LogP3.66
Rot. Bonds5

About 4-[4-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperazin-1-yl]-1H-indole

4-[4-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperazin-1-yl]-1H-indole (PubChem CID 3859252) has the molecular formula C26H27FN8O2 and a molecular weight of 502.55 g/mol. Its IUPAC name is 4-[4-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperazin-1-yl]-1H-indole.

Molecular Properties

Compound Name4-[4-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperazin-1-yl]-1H-indole
PubChem CID3859252
Molecular FormulaC26H27FN8O2
Molecular Weight502.55 g/mol
Exact Mass502.22
IUPAC Name4-[4-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperazin-1-yl]-1H-indole
SMILESO=[N+]([O-])c1c(N2CCN(c3ccccc3F)CC2)ncnc1N1CCN(c2cccc3[nH]ccc23)CC1
InChIInChI=1S/C26H27FN8O2/c27-20-4-1-2-6-23(20)32-12-16-34(17-13-32)26-24(35(36)37)25(29-18-30-26)33-14-10-31(11-15-33)22-7-3-5-21-19(22)8-9-28-21/h1-9,18,28H,10-17H2
InChIKeyXQEIXCVHQXXDOM-UHFFFAOYSA-N
XLogP3.66
TPSA97.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.55
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[4-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperazin-1-yl]-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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperazin-1-yl]-1H-indole?
The IUPAC name of 4-[4-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperazin-1-yl]-1H-indole (CID 3859252) is 4-[4-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperazin-1-yl]-1H-indole.
What is the SMILES notation for 4-[4-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperazin-1-yl]-1H-indole?
The canonical SMILES for 4-[4-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperazin-1-yl]-1H-indole is O=[N+]([O-])c1c(N2CCN(c3ccccc3F)CC2)ncnc1N1CCN(c2cccc3[nH]ccc23)CC1.
What is the InChIKey of 4-[4-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperazin-1-yl]-1H-indole?
The InChIKey is XQEIXCVHQXXDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN8O2/c27-20-4-1-2-6-23(20)32-12-16-34(17-13-32)26-24(35(36)37)25(29-18-30-26)33-14-10-31(11-15-33)22-7-3-5-21-19(22)8-9-28-21/h1-9,18,28H,10-17H2.
What are the key properties of 4-[4-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperazin-1-yl]-1H-indole?
4-[4-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperazin-1-yl]-1H-indole has a molecular weight of 502.55 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperazin-1-yl]-1H-indole is sourced from PubChem (CID 3859252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).