5-chloro-6-(4-methylpyrimidin-2-yl)sulfanyl-1H-indole-2,3-dione

C13H8ClN3O2S — CID 79335825

IUPAC5-chloro-6-(4-methylpyrimidin-2-yl)sulfanyl-1H-indole-2,3-dione
SMILESCc1ccnc(Sc2cc3c(cc2Cl)C(=O)C(=O)N3)n1
InChIInChI=1S/C13H8ClN3O2S/c1-6-2-3-15-13(16-6)20-10-5-9-7(4-8(10)14)11(18)12(19)17-9/h2-5H,1H3,(H,17,18,19)
InChIKeyOAPRCYKAXSCOLO-UHFFFAOYSA-N
MW305.75 g/mol
LogP2.72
Rot. Bonds2

About 5-chloro-6-(4-methylpyrimidin-2-yl)sulfanyl-1H-indole-2,3-dione

5-chloro-6-(4-methylpyrimidin-2-yl)sulfanyl-1H-indole-2,3-dione (PubChem CID 79335825) has the molecular formula C13H8ClN3O2S and a molecular weight of 305.75 g/mol. Its IUPAC name is 5-chloro-6-(4-methylpyrimidin-2-yl)sulfanyl-1H-indole-2,3-dione.

Molecular Properties

Compound Name5-chloro-6-(4-methylpyrimidin-2-yl)sulfanyl-1H-indole-2,3-dione
PubChem CID79335825
Molecular FormulaC13H8ClN3O2S
Molecular Weight305.75 g/mol
Exact Mass305.00
IUPAC Name5-chloro-6-(4-methylpyrimidin-2-yl)sulfanyl-1H-indole-2,3-dione
SMILESCc1ccnc(Sc2cc3c(cc2Cl)C(=O)C(=O)N3)n1
InChIInChI=1S/C13H8ClN3O2S/c1-6-2-3-15-13(16-6)20-10-5-9-7(4-8(10)14)11(18)12(19)17-9/h2-5H,1H3,(H,17,18,19)
InChIKeyOAPRCYKAXSCOLO-UHFFFAOYSA-N
XLogP2.72
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.75
LogP ≤ 52.72
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-chloro-6-(4-methylpyrimidin-2-yl)sulfanyl-1H-indole-2,3-dione?
The IUPAC name of 5-chloro-6-(4-methylpyrimidin-2-yl)sulfanyl-1H-indole-2,3-dione (CID 79335825) is 5-chloro-6-(4-methylpyrimidin-2-yl)sulfanyl-1H-indole-2,3-dione.
What is the SMILES notation for 5-chloro-6-(4-methylpyrimidin-2-yl)sulfanyl-1H-indole-2,3-dione?
The canonical SMILES for 5-chloro-6-(4-methylpyrimidin-2-yl)sulfanyl-1H-indole-2,3-dione is Cc1ccnc(Sc2cc3c(cc2Cl)C(=O)C(=O)N3)n1.
What is the InChIKey of 5-chloro-6-(4-methylpyrimidin-2-yl)sulfanyl-1H-indole-2,3-dione?
The InChIKey is OAPRCYKAXSCOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN3O2S/c1-6-2-3-15-13(16-6)20-10-5-9-7(4-8(10)14)11(18)12(19)17-9/h2-5H,1H3,(H,17,18,19).
What are the key properties of 5-chloro-6-(4-methylpyrimidin-2-yl)sulfanyl-1H-indole-2,3-dione?
5-chloro-6-(4-methylpyrimidin-2-yl)sulfanyl-1H-indole-2,3-dione has a molecular weight of 305.75 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-(4-methylpyrimidin-2-yl)sulfanyl-1H-indole-2,3-dione is sourced from PubChem (CID 79335825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).