3-chloro-4-(6-methyl-1H-indol-3-yl)pyrrole-2,5-dione

C13H9ClN2O2 — CID 24905119

IUPAC3-chloro-4-(6-methyl-1H-indol-3-yl)pyrrole-2,5-dione
SMILESCc1ccc2c(C3=C(Cl)C(=O)NC3=O)c[nH]c2c1
InChIInChI=1S/C13H9ClN2O2/c1-6-2-3-7-8(5-15-9(7)4-6)10-11(14)13(18)16-12(10)17/h2-5,15H,1H3,(H,16,17,18)
InChIKeyJNELBQFAIOJPOO-UHFFFAOYSA-N
MW260.68 g/mol
LogP2.08
Rot. Bonds1

About 3-chloro-4-(6-methyl-1H-indol-3-yl)pyrrole-2,5-dione

3-chloro-4-(6-methyl-1H-indol-3-yl)pyrrole-2,5-dione (PubChem CID 24905119) has the molecular formula C13H9ClN2O2 and a molecular weight of 260.68 g/mol. Its IUPAC name is 3-chloro-4-(6-methyl-1H-indol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-chloro-4-(6-methyl-1H-indol-3-yl)pyrrole-2,5-dione
PubChem CID24905119
Molecular FormulaC13H9ClN2O2
Molecular Weight260.68 g/mol
Exact Mass260.04
IUPAC Name3-chloro-4-(6-methyl-1H-indol-3-yl)pyrrole-2,5-dione
SMILESCc1ccc2c(C3=C(Cl)C(=O)NC3=O)c[nH]c2c1
InChIInChI=1S/C13H9ClN2O2/c1-6-2-3-7-8(5-15-9(7)4-6)10-11(14)13(18)16-12(10)17/h2-5,15H,1H3,(H,16,17,18)
InChIKeyJNELBQFAIOJPOO-UHFFFAOYSA-N
XLogP2.08
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.68
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(6-methyl-1H-indol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-chloro-4-(6-methyl-1H-indol-3-yl)pyrrole-2,5-dione (CID 24905119) is 3-chloro-4-(6-methyl-1H-indol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-chloro-4-(6-methyl-1H-indol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-chloro-4-(6-methyl-1H-indol-3-yl)pyrrole-2,5-dione is Cc1ccc2c(C3=C(Cl)C(=O)NC3=O)c[nH]c2c1.
What is the InChIKey of 3-chloro-4-(6-methyl-1H-indol-3-yl)pyrrole-2,5-dione?
The InChIKey is JNELBQFAIOJPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O2/c1-6-2-3-7-8(5-15-9(7)4-6)10-11(14)13(18)16-12(10)17/h2-5,15H,1H3,(H,16,17,18).
What are the key properties of 3-chloro-4-(6-methyl-1H-indol-3-yl)pyrrole-2,5-dione?
3-chloro-4-(6-methyl-1H-indol-3-yl)pyrrole-2,5-dione has a molecular weight of 260.68 g/mol, XLogP of 2.08, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(6-methyl-1H-indol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 24905119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).