3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-[(5-nitro-2-pyridinyl)oxy]-1H-indazole

C24H22N8O3 — CID 135820279

IUPAC3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-[(5-nitro-2-pyridinyl)oxy]-1H-indazole
SMILESCN1CCN(c2ccc3nc(-c4n[nH]c5cccc(Oc6ccc([N+](=O)[O-])cn6)c45)[nH]c3c2)CC1
InChIInChI=1S/C24H22N8O3/c1-30-9-11-31(12-10-30)15-5-7-17-19(13-15)27-24(26-17)23-22-18(28-29-23)3-2-4-20(22)35-21-8-6-16(14-25-21)32(33)34/h2-8,13-14H,9-12H2,1H3,(H,26,27)(H,28,29)
InChIKeyXNMNFZURXFXWGO-UHFFFAOYSA-N
MW470.49 g/mol
LogP3.95
Rot. Bonds5

About 3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-[(5-nitro-2-pyridinyl)oxy]-1H-indazole

3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-[(5-nitro-2-pyridinyl)oxy]-1H-indazole (PubChem CID 135820279) has the molecular formula C24H22N8O3 and a molecular weight of 470.49 g/mol. Its IUPAC name is 3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-[(5-nitro-2-pyridinyl)oxy]-1H-indazole.

Molecular Properties

Compound Name3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-[(5-nitro-2-pyridinyl)oxy]-1H-indazole
PubChem CID135820279
Molecular FormulaC24H22N8O3
Molecular Weight470.49 g/mol
Exact Mass470.18
IUPAC Name3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-[(5-nitro-2-pyridinyl)oxy]-1H-indazole
SMILESCN1CCN(c2ccc3nc(-c4n[nH]c5cccc(Oc6ccc([N+](=O)[O-])cn6)c45)[nH]c3c2)CC1
InChIInChI=1S/C24H22N8O3/c1-30-9-11-31(12-10-30)15-5-7-17-19(13-15)27-24(26-17)23-22-18(28-29-23)3-2-4-20(22)35-21-8-6-16(14-25-21)32(33)34/h2-8,13-14H,9-12H2,1H3,(H,26,27)(H,28,29)
InChIKeyXNMNFZURXFXWGO-UHFFFAOYSA-N
XLogP3.95
TPSA129.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 53.95
H-Bond Donors ≤ 52
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 3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-[(5-nitro-2-pyridinyl)oxy]-1H-indazole 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

2-(4-methoxy-1H-indazol-3-yl)-6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazole
CID 135820292
2-[[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]oxy]pyridine-3-carbonitrile
CID 135820485
2-(6-chloro-1H-indazol-3-yl)-6-(4-methylpiperazin-1-yl)-1H-benzimidazole
CID 135820212
2-[[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]oxy]pyridine-3-carbonitrile
CID 135819884
3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazole-6-carbonitrile
CID 135820452
2-[6-(methoxymethyl)-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole
CID 135820161
3-[1-[2-(5-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 135820273
N-methyl-N-(1-methylpiperidin-4-yl)-2-(6-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-amine
CID 135820408
1-[2-(6-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]piperidin-3-ol
CID 135820374
3-[6-(4-ethylpiperazin-1-yl)-1H-benzimidazol-2-yl]-5-methyl-1H-indazole
CID 135820455
2-[7-(1H-benzimidazol-2-yl)-2H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole
CID 135820353
2-(3-butoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole
CID 166963203

Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-[(5-nitro-2-pyridinyl)oxy]-1H-indazole?
The IUPAC name of 3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-[(5-nitro-2-pyridinyl)oxy]-1H-indazole (CID 135820279) is 3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-[(5-nitro-2-pyridinyl)oxy]-1H-indazole.
What is the SMILES notation for 3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-[(5-nitro-2-pyridinyl)oxy]-1H-indazole?
The canonical SMILES for 3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-[(5-nitro-2-pyridinyl)oxy]-1H-indazole is CN1CCN(c2ccc3nc(-c4n[nH]c5cccc(Oc6ccc([N+](=O)[O-])cn6)c45)[nH]c3c2)CC1.
What is the InChIKey of 3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-[(5-nitro-2-pyridinyl)oxy]-1H-indazole?
The InChIKey is XNMNFZURXFXWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N8O3/c1-30-9-11-31(12-10-30)15-5-7-17-19(13-15)27-24(26-17)23-22-18(28-29-23)3-2-4-20(22)35-21-8-6-16(14-25-21)32(33)34/h2-8,13-14H,9-12H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-[(5-nitro-2-pyridinyl)oxy]-1H-indazole?
3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-[(5-nitro-2-pyridinyl)oxy]-1H-indazole has a molecular weight of 470.49 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-[(5-nitro-2-pyridinyl)oxy]-1H-indazole is sourced from PubChem (CID 135820279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).