6-(4-butan-2-ylpiperazin-1-yl)-1H-indole-2,3-dione

C16H21N3O2 — CID 62775009

IUPAC6-(4-butan-2-ylpiperazin-1-yl)-1H-indole-2,3-dione
SMILESCCC(C)N1CCN(c2ccc3c(c2)NC(=O)C3=O)CC1
InChIInChI=1S/C16H21N3O2/c1-3-11(2)18-6-8-19(9-7-18)12-4-5-13-14(10-12)17-16(21)15(13)20/h4-5,10-11H,3,6-9H2,1-2H3,(H,17,20,21)
InChIKeyVRLFQHOQQVJBLV-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.74
Rot. Bonds3

About 6-(4-butan-2-ylpiperazin-1-yl)-1H-indole-2,3-dione

6-(4-butan-2-ylpiperazin-1-yl)-1H-indole-2,3-dione (PubChem CID 62775009) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 6-(4-butan-2-ylpiperazin-1-yl)-1H-indole-2,3-dione.

Molecular Properties

Compound Name6-(4-butan-2-ylpiperazin-1-yl)-1H-indole-2,3-dione
PubChem CID62775009
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name6-(4-butan-2-ylpiperazin-1-yl)-1H-indole-2,3-dione
SMILESCCC(C)N1CCN(c2ccc3c(c2)NC(=O)C3=O)CC1
InChIInChI=1S/C16H21N3O2/c1-3-11(2)18-6-8-19(9-7-18)12-4-5-13-14(10-12)17-16(21)15(13)20/h4-5,10-11H,3,6-9H2,1-2H3,(H,17,20,21)
InChIKeyVRLFQHOQQVJBLV-UHFFFAOYSA-N
XLogP1.74
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.74
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 6-(4-butan-2-ylpiperazin-1-yl)-1H-indole-2,3-dione?
The IUPAC name of 6-(4-butan-2-ylpiperazin-1-yl)-1H-indole-2,3-dione (CID 62775009) is 6-(4-butan-2-ylpiperazin-1-yl)-1H-indole-2,3-dione.
What is the SMILES notation for 6-(4-butan-2-ylpiperazin-1-yl)-1H-indole-2,3-dione?
The canonical SMILES for 6-(4-butan-2-ylpiperazin-1-yl)-1H-indole-2,3-dione is CCC(C)N1CCN(c2ccc3c(c2)NC(=O)C3=O)CC1.
What is the InChIKey of 6-(4-butan-2-ylpiperazin-1-yl)-1H-indole-2,3-dione?
The InChIKey is VRLFQHOQQVJBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-3-11(2)18-6-8-19(9-7-18)12-4-5-13-14(10-12)17-16(21)15(13)20/h4-5,10-11H,3,6-9H2,1-2H3,(H,17,20,21).
What are the key properties of 6-(4-butan-2-ylpiperazin-1-yl)-1H-indole-2,3-dione?
6-(4-butan-2-ylpiperazin-1-yl)-1H-indole-2,3-dione has a molecular weight of 287.36 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-butan-2-ylpiperazin-1-yl)-1H-indole-2,3-dione is sourced from PubChem (CID 62775009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).