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

C27H30N8O2 — CID 3722161

IUPAC4-[4-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]piperazin-1-yl]-1H-indole
SMILESO=[N+]([O-])c1c(N2CCN(Cc3ccccc3)CC2)ncnc1N1CCN(c2cccc3[nH]ccc23)CC1
InChIInChI=1S/C27H30N8O2/c36-35(37)25-26(33-13-11-31(12-14-33)19-21-5-2-1-3-6-21)29-20-30-27(25)34-17-15-32(16-18-34)24-8-4-7-23-22(24)9-10-28-23/h1-10,20,28H,11-19H2
InChIKeyKMROCTVXSHJWEM-UHFFFAOYSA-N
MW498.59 g/mol
LogP3.51
Rot. Bonds6

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

4-[4-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]piperazin-1-yl]-1H-indole (PubChem CID 3722161) has the molecular formula C27H30N8O2 and a molecular weight of 498.59 g/mol. Its IUPAC name is 4-[4-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]piperazin-1-yl]-1H-indole.

Molecular Properties

Compound Name4-[4-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]piperazin-1-yl]-1H-indole
PubChem CID3722161
Molecular FormulaC27H30N8O2
Molecular Weight498.59 g/mol
Exact Mass498.25
IUPAC Name4-[4-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]piperazin-1-yl]-1H-indole
SMILESO=[N+]([O-])c1c(N2CCN(Cc3ccccc3)CC2)ncnc1N1CCN(c2cccc3[nH]ccc23)CC1
InChIInChI=1S/C27H30N8O2/c36-35(37)25-26(33-13-11-31(12-14-33)19-21-5-2-1-3-6-21)29-20-30-27(25)34-17-15-32(16-18-34)24-8-4-7-23-22(24)9-10-28-23/h1-10,20,28H,11-19H2
InChIKeyKMROCTVXSHJWEM-UHFFFAOYSA-N
XLogP3.51
TPSA97.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 53.51
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]piperazin-1-yl]-1H-indole?
The IUPAC name of 4-[4-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]piperazin-1-yl]-1H-indole (CID 3722161) is 4-[4-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]piperazin-1-yl]-1H-indole.
What is the SMILES notation for 4-[4-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]piperazin-1-yl]-1H-indole?
The canonical SMILES for 4-[4-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]piperazin-1-yl]-1H-indole is O=[N+]([O-])c1c(N2CCN(Cc3ccccc3)CC2)ncnc1N1CCN(c2cccc3[nH]ccc23)CC1.
What is the InChIKey of 4-[4-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]piperazin-1-yl]-1H-indole?
The InChIKey is KMROCTVXSHJWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O2/c36-35(37)25-26(33-13-11-31(12-14-33)19-21-5-2-1-3-6-21)29-20-30-27(25)34-17-15-32(16-18-34)24-8-4-7-23-22(24)9-10-28-23/h1-10,20,28H,11-19H2.
What are the key properties of 4-[4-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]piperazin-1-yl]-1H-indole?
4-[4-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]piperazin-1-yl]-1H-indole has a molecular weight of 498.59 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]piperazin-1-yl]-1H-indole is sourced from PubChem (CID 3722161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).