5-(4-methylpiperazin-1-yl)sulfonyl-1H-indole-2,3-dione

C13H15N3O4S — CID 58589722

IUPAC5-(4-methylpiperazin-1-yl)sulfonyl-1H-indole-2,3-dione
SMILESCN1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)C(=O)N3)CC1
InChIInChI=1S/C13H15N3O4S/c1-15-4-6-16(7-5-15)21(19,20)9-2-3-11-10(8-9)12(17)13(18)14-11/h2-3,8H,4-7H2,1H3,(H,14,17,18)
InChIKeyZVAIPJCURHADPA-UHFFFAOYSA-N
MW309.35 g/mol
LogP-0.24
Rot. Bonds2

About 5-(4-methylpiperazin-1-yl)sulfonyl-1H-indole-2,3-dione

5-(4-methylpiperazin-1-yl)sulfonyl-1H-indole-2,3-dione (PubChem CID 58589722) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is 5-(4-methylpiperazin-1-yl)sulfonyl-1H-indole-2,3-dione.

Molecular Properties

Compound Name5-(4-methylpiperazin-1-yl)sulfonyl-1H-indole-2,3-dione
PubChem CID58589722
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Name5-(4-methylpiperazin-1-yl)sulfonyl-1H-indole-2,3-dione
SMILESCN1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)C(=O)N3)CC1
InChIInChI=1S/C13H15N3O4S/c1-15-4-6-16(7-5-15)21(19,20)9-2-3-11-10(8-9)12(17)13(18)14-11/h2-3,8H,4-7H2,1H3,(H,14,17,18)
InChIKeyZVAIPJCURHADPA-UHFFFAOYSA-N
XLogP-0.24
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylpiperazin-1-yl)sulfonyl-1H-indole-2,3-dione?
The IUPAC name of 5-(4-methylpiperazin-1-yl)sulfonyl-1H-indole-2,3-dione (CID 58589722) is 5-(4-methylpiperazin-1-yl)sulfonyl-1H-indole-2,3-dione.
What is the SMILES notation for 5-(4-methylpiperazin-1-yl)sulfonyl-1H-indole-2,3-dione?
The canonical SMILES for 5-(4-methylpiperazin-1-yl)sulfonyl-1H-indole-2,3-dione is CN1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)C(=O)N3)CC1.
What is the InChIKey of 5-(4-methylpiperazin-1-yl)sulfonyl-1H-indole-2,3-dione?
The InChIKey is ZVAIPJCURHADPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-15-4-6-16(7-5-15)21(19,20)9-2-3-11-10(8-9)12(17)13(18)14-11/h2-3,8H,4-7H2,1H3,(H,14,17,18).
What are the key properties of 5-(4-methylpiperazin-1-yl)sulfonyl-1H-indole-2,3-dione?
5-(4-methylpiperazin-1-yl)sulfonyl-1H-indole-2,3-dione has a molecular weight of 309.35 g/mol, XLogP of -0.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylpiperazin-1-yl)sulfonyl-1H-indole-2,3-dione is sourced from PubChem (CID 58589722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).