5-chloro-6-(3-oxopiperazin-1-yl)-1H-indole-2,3-dione

C12H10ClN3O3 — CID 79336846

IUPAC5-chloro-6-(3-oxopiperazin-1-yl)-1H-indole-2,3-dione
SMILESO=C1CN(c2cc3c(cc2Cl)C(=O)C(=O)N3)CCN1
InChIInChI=1S/C12H10ClN3O3/c13-7-3-6-8(15-12(19)11(6)18)4-9(7)16-2-1-14-10(17)5-16/h3-4H,1-2,5H2,(H,14,17)(H,15,18,19)
InChIKeySUBVTIFBDOOSQS-UHFFFAOYSA-N
MW279.68 g/mol
LogP0.41
Rot. Bonds1

About 5-chloro-6-(3-oxopiperazin-1-yl)-1H-indole-2,3-dione

5-chloro-6-(3-oxopiperazin-1-yl)-1H-indole-2,3-dione (PubChem CID 79336846) has the molecular formula C12H10ClN3O3 and a molecular weight of 279.68 g/mol. Its IUPAC name is 5-chloro-6-(3-oxopiperazin-1-yl)-1H-indole-2,3-dione.

Molecular Properties

Compound Name5-chloro-6-(3-oxopiperazin-1-yl)-1H-indole-2,3-dione
PubChem CID79336846
Molecular FormulaC12H10ClN3O3
Molecular Weight279.68 g/mol
Exact Mass279.04
IUPAC Name5-chloro-6-(3-oxopiperazin-1-yl)-1H-indole-2,3-dione
SMILESO=C1CN(c2cc3c(cc2Cl)C(=O)C(=O)N3)CCN1
InChIInChI=1S/C12H10ClN3O3/c13-7-3-6-8(15-12(19)11(6)18)4-9(7)16-2-1-14-10(17)5-16/h3-4H,1-2,5H2,(H,14,17)(H,15,18,19)
InChIKeySUBVTIFBDOOSQS-UHFFFAOYSA-N
XLogP0.41
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.68
LogP ≤ 50.41
H-Bond Donors ≤ 52
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-chloro-6-(3-oxopiperazin-1-yl)-1H-indole-2,3-dione?
The IUPAC name of 5-chloro-6-(3-oxopiperazin-1-yl)-1H-indole-2,3-dione (CID 79336846) is 5-chloro-6-(3-oxopiperazin-1-yl)-1H-indole-2,3-dione.
What is the SMILES notation for 5-chloro-6-(3-oxopiperazin-1-yl)-1H-indole-2,3-dione?
The canonical SMILES for 5-chloro-6-(3-oxopiperazin-1-yl)-1H-indole-2,3-dione is O=C1CN(c2cc3c(cc2Cl)C(=O)C(=O)N3)CCN1.
What is the InChIKey of 5-chloro-6-(3-oxopiperazin-1-yl)-1H-indole-2,3-dione?
The InChIKey is SUBVTIFBDOOSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O3/c13-7-3-6-8(15-12(19)11(6)18)4-9(7)16-2-1-14-10(17)5-16/h3-4H,1-2,5H2,(H,14,17)(H,15,18,19).
What are the key properties of 5-chloro-6-(3-oxopiperazin-1-yl)-1H-indole-2,3-dione?
5-chloro-6-(3-oxopiperazin-1-yl)-1H-indole-2,3-dione has a molecular weight of 279.68 g/mol, XLogP of 0.41, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-(3-oxopiperazin-1-yl)-1H-indole-2,3-dione is sourced from PubChem (CID 79336846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).