1-[(4-methylpiperazin-1-yl)methyl]indole-2,3-dione

C14H17N3O2 — CID 2166081

IUPAC1-[(4-methylpiperazin-1-yl)methyl]indole-2,3-dione
SMILESCN1CCN(CN2C(=O)C(=O)c3ccccc32)CC1
InChIInChI=1S/C14H17N3O2/c1-15-6-8-16(9-7-15)10-17-12-5-3-2-4-11(12)13(18)14(17)19/h2-5H,6-10H2,1H3
InChIKeyIKMDHAUGGJHNHD-UHFFFAOYSA-N
MW259.31 g/mol
LogP0.42
Rot. Bonds2

About 1-[(4-methylpiperazin-1-yl)methyl]indole-2,3-dione

1-[(4-methylpiperazin-1-yl)methyl]indole-2,3-dione (PubChem CID 2166081) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 1-[(4-methylpiperazin-1-yl)methyl]indole-2,3-dione.

Molecular Properties

Compound Name1-[(4-methylpiperazin-1-yl)methyl]indole-2,3-dione
PubChem CID2166081
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name1-[(4-methylpiperazin-1-yl)methyl]indole-2,3-dione
SMILESCN1CCN(CN2C(=O)C(=O)c3ccccc32)CC1
InChIInChI=1S/C14H17N3O2/c1-15-6-8-16(9-7-15)10-17-12-5-3-2-4-11(12)13(18)14(17)19/h2-5H,6-10H2,1H3
InChIKeyIKMDHAUGGJHNHD-UHFFFAOYSA-N
XLogP0.42
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 50.42
H-Bond Donors ≤ 50
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 1-[(4-methylpiperazin-1-yl)methyl]indole-2,3-dione?
The IUPAC name of 1-[(4-methylpiperazin-1-yl)methyl]indole-2,3-dione (CID 2166081) is 1-[(4-methylpiperazin-1-yl)methyl]indole-2,3-dione.
What is the SMILES notation for 1-[(4-methylpiperazin-1-yl)methyl]indole-2,3-dione?
The canonical SMILES for 1-[(4-methylpiperazin-1-yl)methyl]indole-2,3-dione is CN1CCN(CN2C(=O)C(=O)c3ccccc32)CC1.
What is the InChIKey of 1-[(4-methylpiperazin-1-yl)methyl]indole-2,3-dione?
The InChIKey is IKMDHAUGGJHNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-15-6-8-16(9-7-15)10-17-12-5-3-2-4-11(12)13(18)14(17)19/h2-5H,6-10H2,1H3.
What are the key properties of 1-[(4-methylpiperazin-1-yl)methyl]indole-2,3-dione?
1-[(4-methylpiperazin-1-yl)methyl]indole-2,3-dione has a molecular weight of 259.31 g/mol, XLogP of 0.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylpiperazin-1-yl)methyl]indole-2,3-dione is sourced from PubChem (CID 2166081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).