1-[[4-[(2,3-dioxoindol-1-yl)methyl]piperazine-1,4-diium-1-yl]methyl]indole-2,3-dione

C22H22N4O4+2 — CID 7024887

IUPAC1-[[4-[(2,3-dioxoindol-1-yl)methyl]piperazine-1,4-diium-1-yl]methyl]indole-2,3-dione
SMILESO=C1C(=O)N(C[NH+]2CC[NH+](CN3C(=O)C(=O)c4ccccc43)CC2)c2ccccc21
InChIInChI=1S/C22H20N4O4/c27-19-15-5-1-3-7-17(15)25(21(19)29)13-23-9-11-24(12-10-23)14-26-18-8-4-2-6-16(18)20(28)22(26)30/h1-8H,9-14H2/p+2
InChIKeyQNSIMBIKSYSEFS-UHFFFAOYSA-P
MW406.44 g/mol
LogP-1.86
Rot. Bonds4

About 1-[[4-[(2,3-dioxoindol-1-yl)methyl]piperazine-1,4-diium-1-yl]methyl]indole-2,3-dione

1-[[4-[(2,3-dioxoindol-1-yl)methyl]piperazine-1,4-diium-1-yl]methyl]indole-2,3-dione (PubChem CID 7024887) has the molecular formula C22H22N4O4+2 and a molecular weight of 406.44 g/mol. Its IUPAC name is 1-[[4-[(2,3-dioxoindol-1-yl)methyl]piperazine-1,4-diium-1-yl]methyl]indole-2,3-dione.

Molecular Properties

Compound Name1-[[4-[(2,3-dioxoindol-1-yl)methyl]piperazine-1,4-diium-1-yl]methyl]indole-2,3-dione
PubChem CID7024887
Molecular FormulaC22H22N4O4+2
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name1-[[4-[(2,3-dioxoindol-1-yl)methyl]piperazine-1,4-diium-1-yl]methyl]indole-2,3-dione
SMILESO=C1C(=O)N(C[NH+]2CC[NH+](CN3C(=O)C(=O)c4ccccc43)CC2)c2ccccc21
InChIInChI=1S/C22H20N4O4/c27-19-15-5-1-3-7-17(15)25(21(19)29)13-23-9-11-24(12-10-23)14-26-18-8-4-2-6-16(18)20(28)22(26)30/h1-8H,9-14H2/p+2
InChIKeyQNSIMBIKSYSEFS-UHFFFAOYSA-P
XLogP-1.86
TPSA83.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 5-1.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[[4-[(2,3-dioxoindol-1-yl)methyl]piperazine-1,4-diium-1-yl]methyl]indole-2,3-dione with MolForge

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Related Compounds

1-[(4-methylpiperazine-1,4-diium-1-yl)methyl]indole-2,3-dione
CID 2166080
4-[(2,3-dioxoindol-1-yl)methyl]piperazin-4-ium-1-carbaldehyde
CID 5164307
1-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]indole-2,3-dione
CID 7911270
1-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]indole-2,3-dione
CID 9319325
2-(2,3-dioxoindol-1-yl)acetonitrile
CID 19772327
1-[[(4S)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]indole-2,3-dione
CID 9320406
2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]isoindole-1,3-dione
CID 6922522
1-[[3,5-bis[(2,3-dioxoindol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]indole-2,3-dione
CID 139203556
1-(5-chloropentyl)indole-2,3-dione
CID 43348362
2-(morpholin-4-ium-4-ylmethyl)isoindole-1,3-dione
CID 3462694
1-[(4-benzylpiperidin-1-ium-1-yl)methyl]-6-fluoroindole-2,3-dione
CID 9193463
1-(3-bromo-2-hydroxypropyl)indole-2,3-dione
CID 112560119

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(2,3-dioxoindol-1-yl)methyl]piperazine-1,4-diium-1-yl]methyl]indole-2,3-dione?
The IUPAC name of 1-[[4-[(2,3-dioxoindol-1-yl)methyl]piperazine-1,4-diium-1-yl]methyl]indole-2,3-dione (CID 7024887) is 1-[[4-[(2,3-dioxoindol-1-yl)methyl]piperazine-1,4-diium-1-yl]methyl]indole-2,3-dione.
What is the SMILES notation for 1-[[4-[(2,3-dioxoindol-1-yl)methyl]piperazine-1,4-diium-1-yl]methyl]indole-2,3-dione?
The canonical SMILES for 1-[[4-[(2,3-dioxoindol-1-yl)methyl]piperazine-1,4-diium-1-yl]methyl]indole-2,3-dione is O=C1C(=O)N(C[NH+]2CC[NH+](CN3C(=O)C(=O)c4ccccc43)CC2)c2ccccc21.
What is the InChIKey of 1-[[4-[(2,3-dioxoindol-1-yl)methyl]piperazine-1,4-diium-1-yl]methyl]indole-2,3-dione?
The InChIKey is QNSIMBIKSYSEFS-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H20N4O4/c27-19-15-5-1-3-7-17(15)25(21(19)29)13-23-9-11-24(12-10-23)14-26-18-8-4-2-6-16(18)20(28)22(26)30/h1-8H,9-14H2/p+2.
What are the key properties of 1-[[4-[(2,3-dioxoindol-1-yl)methyl]piperazine-1,4-diium-1-yl]methyl]indole-2,3-dione?
1-[[4-[(2,3-dioxoindol-1-yl)methyl]piperazine-1,4-diium-1-yl]methyl]indole-2,3-dione has a molecular weight of 406.44 g/mol, XLogP of -1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(2,3-dioxoindol-1-yl)methyl]piperazine-1,4-diium-1-yl]methyl]indole-2,3-dione is sourced from PubChem (CID 7024887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).