5-pyrrolidin-1-ylsulfonyl-1H-indole-2,3-dione

C12H12N2O4S — CID 4117381

IUPAC5-pyrrolidin-1-ylsulfonyl-1H-indole-2,3-dione
SMILESO=C1Nc2ccc(S(=O)(=O)N3CCCC3)cc2C1=O
InChIInChI=1S/C12H12N2O4S/c15-11-9-7-8(3-4-10(9)13-12(11)16)19(17,18)14-5-1-2-6-14/h3-4,7H,1-2,5-6H2,(H,13,15,16)
InChIKeyQKCWUYHXHMXOLG-UHFFFAOYSA-N
MW280.31 g/mol
LogP0.61
Rot. Bonds2

About 5-pyrrolidin-1-ylsulfonyl-1H-indole-2,3-dione

5-pyrrolidin-1-ylsulfonyl-1H-indole-2,3-dione (PubChem CID 4117381) has the molecular formula C12H12N2O4S and a molecular weight of 280.31 g/mol. Its IUPAC name is 5-pyrrolidin-1-ylsulfonyl-1H-indole-2,3-dione.

Molecular Properties

Compound Name5-pyrrolidin-1-ylsulfonyl-1H-indole-2,3-dione
PubChem CID4117381
Molecular FormulaC12H12N2O4S
Molecular Weight280.31 g/mol
Exact Mass280.05
IUPAC Name5-pyrrolidin-1-ylsulfonyl-1H-indole-2,3-dione
SMILESO=C1Nc2ccc(S(=O)(=O)N3CCCC3)cc2C1=O
InChIInChI=1S/C12H12N2O4S/c15-11-9-7-8(3-4-10(9)13-12(11)16)19(17,18)14-5-1-2-6-14/h3-4,7H,1-2,5-6H2,(H,13,15,16)
InChIKeyQKCWUYHXHMXOLG-UHFFFAOYSA-N
XLogP0.61
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-pyrrolidin-1-ylsulfonyl-1H-indole-2,3-dione?
The IUPAC name of 5-pyrrolidin-1-ylsulfonyl-1H-indole-2,3-dione (CID 4117381) is 5-pyrrolidin-1-ylsulfonyl-1H-indole-2,3-dione.
What is the SMILES notation for 5-pyrrolidin-1-ylsulfonyl-1H-indole-2,3-dione?
The canonical SMILES for 5-pyrrolidin-1-ylsulfonyl-1H-indole-2,3-dione is O=C1Nc2ccc(S(=O)(=O)N3CCCC3)cc2C1=O.
What is the InChIKey of 5-pyrrolidin-1-ylsulfonyl-1H-indole-2,3-dione?
The InChIKey is QKCWUYHXHMXOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S/c15-11-9-7-8(3-4-10(9)13-12(11)16)19(17,18)14-5-1-2-6-14/h3-4,7H,1-2,5-6H2,(H,13,15,16).
What are the key properties of 5-pyrrolidin-1-ylsulfonyl-1H-indole-2,3-dione?
5-pyrrolidin-1-ylsulfonyl-1H-indole-2,3-dione has a molecular weight of 280.31 g/mol, XLogP of 0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pyrrolidin-1-ylsulfonyl-1H-indole-2,3-dione is sourced from PubChem (CID 4117381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).