5-(nitromethylsulfonyl)-1H-indole

C9H8N2O4S — CID 23167332

IUPAC5-(nitromethylsulfonyl)-1H-indole
SMILESO=[N+]([O-])CS(=O)(=O)c1ccc2[nH]ccc2c1
InChIInChI=1S/C9H8N2O4S/c12-11(13)6-16(14,15)8-1-2-9-7(5-8)3-4-10-9/h1-5,10H,6H2
InChIKeyWSVGTQIZECCFKQ-UHFFFAOYSA-N
MW240.24 g/mol
LogP1.18
Rot. Bonds3

About 5-(nitromethylsulfonyl)-1H-indole

5-(nitromethylsulfonyl)-1H-indole (PubChem CID 23167332) has the molecular formula C9H8N2O4S and a molecular weight of 240.24 g/mol. Its IUPAC name is 5-(nitromethylsulfonyl)-1H-indole.

Molecular Properties

Compound Name5-(nitromethylsulfonyl)-1H-indole
PubChem CID23167332
Molecular FormulaC9H8N2O4S
Molecular Weight240.24 g/mol
Exact Mass240.02
IUPAC Name5-(nitromethylsulfonyl)-1H-indole
SMILESO=[N+]([O-])CS(=O)(=O)c1ccc2[nH]ccc2c1
InChIInChI=1S/C9H8N2O4S/c12-11(13)6-16(14,15)8-1-2-9-7(5-8)3-4-10-9/h1-5,10H,6H2
InChIKeyWSVGTQIZECCFKQ-UHFFFAOYSA-N
XLogP1.18
TPSA93.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.24
LogP ≤ 51.18
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-(nitromethylsulfonyl)-1H-indole?
The IUPAC name of 5-(nitromethylsulfonyl)-1H-indole (CID 23167332) is 5-(nitromethylsulfonyl)-1H-indole.
What is the SMILES notation for 5-(nitromethylsulfonyl)-1H-indole?
The canonical SMILES for 5-(nitromethylsulfonyl)-1H-indole is O=[N+]([O-])CS(=O)(=O)c1ccc2[nH]ccc2c1.
What is the InChIKey of 5-(nitromethylsulfonyl)-1H-indole?
The InChIKey is WSVGTQIZECCFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O4S/c12-11(13)6-16(14,15)8-1-2-9-7(5-8)3-4-10-9/h1-5,10H,6H2.
What are the key properties of 5-(nitromethylsulfonyl)-1H-indole?
5-(nitromethylsulfonyl)-1H-indole has a molecular weight of 240.24 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(nitromethylsulfonyl)-1H-indole is sourced from PubChem (CID 23167332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).