6-(1H-indol-4-yl)-4-nitro-2-(oxan-2-yl)indazole

C20H18N4O3 — CID 58268008

IUPAC6-(1H-indol-4-yl)-4-nitro-2-(oxan-2-yl)indazole
SMILESO=[N+]([O-])c1cc(-c2cccc3[nH]ccc23)cc2nn(C3CCCCO3)cc12
InChIInChI=1S/C20H18N4O3/c25-24(26)19-11-13(14-4-3-5-17-15(14)7-8-21-17)10-18-16(19)12-23(22-18)20-6-1-2-9-27-20/h3-5,7-8,10-12,20-21H,1-2,6,9H2
InChIKeyXZDPUZTVZFILPU-UHFFFAOYSA-N
MW362.39 g/mol
LogP4.79
Rot. Bonds3

About 6-(1H-indol-4-yl)-4-nitro-2-(oxan-2-yl)indazole

6-(1H-indol-4-yl)-4-nitro-2-(oxan-2-yl)indazole (PubChem CID 58268008) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is 6-(1H-indol-4-yl)-4-nitro-2-(oxan-2-yl)indazole.

Molecular Properties

Compound Name6-(1H-indol-4-yl)-4-nitro-2-(oxan-2-yl)indazole
PubChem CID58268008
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Name6-(1H-indol-4-yl)-4-nitro-2-(oxan-2-yl)indazole
SMILESO=[N+]([O-])c1cc(-c2cccc3[nH]ccc23)cc2nn(C3CCCCO3)cc12
InChIInChI=1S/C20H18N4O3/c25-24(26)19-11-13(14-4-3-5-17-15(14)7-8-21-17)10-18-16(19)12-23(22-18)20-6-1-2-9-27-20/h3-5,7-8,10-12,20-21H,1-2,6,9H2
InChIKeyXZDPUZTVZFILPU-UHFFFAOYSA-N
XLogP4.79
TPSA85.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 6-(1H-indol-4-yl)-4-nitro-2-(oxan-2-yl)indazole?
The IUPAC name of 6-(1H-indol-4-yl)-4-nitro-2-(oxan-2-yl)indazole (CID 58268008) is 6-(1H-indol-4-yl)-4-nitro-2-(oxan-2-yl)indazole.
What is the SMILES notation for 6-(1H-indol-4-yl)-4-nitro-2-(oxan-2-yl)indazole?
The canonical SMILES for 6-(1H-indol-4-yl)-4-nitro-2-(oxan-2-yl)indazole is O=[N+]([O-])c1cc(-c2cccc3[nH]ccc23)cc2nn(C3CCCCO3)cc12.
What is the InChIKey of 6-(1H-indol-4-yl)-4-nitro-2-(oxan-2-yl)indazole?
The InChIKey is XZDPUZTVZFILPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3/c25-24(26)19-11-13(14-4-3-5-17-15(14)7-8-21-17)10-18-16(19)12-23(22-18)20-6-1-2-9-27-20/h3-5,7-8,10-12,20-21H,1-2,6,9H2.
What are the key properties of 6-(1H-indol-4-yl)-4-nitro-2-(oxan-2-yl)indazole?
6-(1H-indol-4-yl)-4-nitro-2-(oxan-2-yl)indazole has a molecular weight of 362.39 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1H-indol-4-yl)-4-nitro-2-(oxan-2-yl)indazole is sourced from PubChem (CID 58268008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).