2-(1H-indol-3-yl)-1-[4-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone

C25H24N6O3 — CID 55829289

IUPAC2-(1H-indol-3-yl)-1-[4-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCc1cc(N2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)nc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C25H24N6O3/c1-17-13-23(28-25(27-17)18-5-4-6-20(14-18)31(33)34)29-9-11-30(12-10-29)24(32)15-19-16-26-22-8-3-2-7-21(19)22/h2-8,13-14,16,26H,9-12,15H2,1H3
InChIKeyJQILJEDMOLRKSJ-UHFFFAOYSA-N
MW456.51 g/mol
LogP3.73
Rot. Bonds5

About 2-(1H-indol-3-yl)-1-[4-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone

2-(1H-indol-3-yl)-1-[4-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 55829289) has the molecular formula C25H24N6O3 and a molecular weight of 456.51 g/mol. Its IUPAC name is 2-(1H-indol-3-yl)-1-[4-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1H-indol-3-yl)-1-[4-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID55829289
Molecular FormulaC25H24N6O3
Molecular Weight456.51 g/mol
Exact Mass456.19
IUPAC Name2-(1H-indol-3-yl)-1-[4-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCc1cc(N2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)nc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C25H24N6O3/c1-17-13-23(28-25(27-17)18-5-4-6-20(14-18)31(33)34)29-9-11-30(12-10-29)24(32)15-19-16-26-22-8-3-2-7-21(19)22/h2-8,13-14,16,26H,9-12,15H2,1H3
InChIKeyJQILJEDMOLRKSJ-UHFFFAOYSA-N
XLogP3.73
TPSA108.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

4-(4-but-3-ynylpiperazin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine
CID 133305848
2-(1H-indol-3-yl)-1-[4-(6-piperidin-1-ylpyridazin-3-yl)piperazin-1-yl]ethanone
CID 121053812
4-(4-cyclopentylpiperazin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine
CID 55827189
3-(1H-indol-3-yl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 56537546
2-(1H-indol-3-yl)-1-[4-(3-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone
CID 133393594
4-(4-cyclohexyloxypiperidin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine
CID 133278366
2-(1H-indol-3-yl)-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122348592
2-(1H-indol-3-yl)-1-[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]ethanone
CID 55809775
1-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 113076853
2-(1H-indol-3-yl)-1-[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 121053939
2-(1H-indol-3-yl)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122344019
2-(1H-indol-3-yl)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 31203028

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-yl)-1-[4-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(1H-indol-3-yl)-1-[4-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 55829289) is 2-(1H-indol-3-yl)-1-[4-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1H-indol-3-yl)-1-[4-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(1H-indol-3-yl)-1-[4-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone is Cc1cc(N2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)nc(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 2-(1H-indol-3-yl)-1-[4-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is JQILJEDMOLRKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O3/c1-17-13-23(28-25(27-17)18-5-4-6-20(14-18)31(33)34)29-9-11-30(12-10-29)24(32)15-19-16-26-22-8-3-2-7-21(19)22/h2-8,13-14,16,26H,9-12,15H2,1H3.
What are the key properties of 2-(1H-indol-3-yl)-1-[4-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
2-(1H-indol-3-yl)-1-[4-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 456.51 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-yl)-1-[4-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 55829289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).