5-(4-nitroimidazol-1-yl)-1H-indole

C11H8N4O2 — CID 137363545

IUPAC5-(4-nitroimidazol-1-yl)-1H-indole
SMILESO=[N+]([O-])c1cn(-c2ccc3[nH]ccc3c2)cn1
InChIInChI=1S/C11H8N4O2/c16-15(17)11-6-14(7-13-11)9-1-2-10-8(5-9)3-4-12-10/h1-7,12H
InChIKeyVHFPNVGKXXAZTN-UHFFFAOYSA-N
MW228.21 g/mol
LogP2.26
Rot. Bonds2

About 5-(4-nitroimidazol-1-yl)-1H-indole

5-(4-nitroimidazol-1-yl)-1H-indole (PubChem CID 137363545) has the molecular formula C11H8N4O2 and a molecular weight of 228.21 g/mol. Its IUPAC name is 5-(4-nitroimidazol-1-yl)-1H-indole.

Molecular Properties

Compound Name5-(4-nitroimidazol-1-yl)-1H-indole
PubChem CID137363545
Molecular FormulaC11H8N4O2
Molecular Weight228.21 g/mol
Exact Mass228.06
IUPAC Name5-(4-nitroimidazol-1-yl)-1H-indole
SMILESO=[N+]([O-])c1cn(-c2ccc3[nH]ccc3c2)cn1
InChIInChI=1S/C11H8N4O2/c16-15(17)11-6-14(7-13-11)9-1-2-10-8(5-9)3-4-12-10/h1-7,12H
InChIKeyVHFPNVGKXXAZTN-UHFFFAOYSA-N
XLogP2.26
TPSA76.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-(4-nitroimidazol-1-yl)-1H-indole?
The IUPAC name of 5-(4-nitroimidazol-1-yl)-1H-indole (CID 137363545) is 5-(4-nitroimidazol-1-yl)-1H-indole.
What is the SMILES notation for 5-(4-nitroimidazol-1-yl)-1H-indole?
The canonical SMILES for 5-(4-nitroimidazol-1-yl)-1H-indole is O=[N+]([O-])c1cn(-c2ccc3[nH]ccc3c2)cn1.
What is the InChIKey of 5-(4-nitroimidazol-1-yl)-1H-indole?
The InChIKey is VHFPNVGKXXAZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O2/c16-15(17)11-6-14(7-13-11)9-1-2-10-8(5-9)3-4-12-10/h1-7,12H.
What are the key properties of 5-(4-nitroimidazol-1-yl)-1H-indole?
5-(4-nitroimidazol-1-yl)-1H-indole has a molecular weight of 228.21 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-nitroimidazol-1-yl)-1H-indole is sourced from PubChem (CID 137363545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).