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

C15H18BrN3O2 — CID 18275178

IUPAC4-bromo-1-[(4-ethylpiperazin-1-yl)methyl]indole-2,3-dione
SMILESCCN1CCN(CN2C(=O)C(=O)c3c(Br)cccc32)CC1
InChIInChI=1S/C15H18BrN3O2/c1-2-17-6-8-18(9-7-17)10-19-12-5-3-4-11(16)13(12)14(20)15(19)21/h3-5H,2,6-10H2,1H3
InChIKeyMZFHPSAHMUJCQE-UHFFFAOYSA-N
MW352.23 g/mol
LogP1.57
Rot. Bonds3

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

4-bromo-1-[(4-ethylpiperazin-1-yl)methyl]indole-2,3-dione (PubChem CID 18275178) has the molecular formula C15H18BrN3O2 and a molecular weight of 352.23 g/mol. Its IUPAC name is 4-bromo-1-[(4-ethylpiperazin-1-yl)methyl]indole-2,3-dione.

Molecular Properties

Compound Name4-bromo-1-[(4-ethylpiperazin-1-yl)methyl]indole-2,3-dione
PubChem CID18275178
Molecular FormulaC15H18BrN3O2
Molecular Weight352.23 g/mol
Exact Mass351.06
IUPAC Name4-bromo-1-[(4-ethylpiperazin-1-yl)methyl]indole-2,3-dione
SMILESCCN1CCN(CN2C(=O)C(=O)c3c(Br)cccc32)CC1
InChIInChI=1S/C15H18BrN3O2/c1-2-17-6-8-18(9-7-17)10-19-12-5-3-4-11(16)13(12)14(20)15(19)21/h3-5H,2,6-10H2,1H3
InChIKeyMZFHPSAHMUJCQE-UHFFFAOYSA-N
XLogP1.57
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 51.57
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 4-bromo-1-[(4-ethylpiperazin-1-yl)methyl]indole-2,3-dione?
The IUPAC name of 4-bromo-1-[(4-ethylpiperazin-1-yl)methyl]indole-2,3-dione (CID 18275178) is 4-bromo-1-[(4-ethylpiperazin-1-yl)methyl]indole-2,3-dione.
What is the SMILES notation for 4-bromo-1-[(4-ethylpiperazin-1-yl)methyl]indole-2,3-dione?
The canonical SMILES for 4-bromo-1-[(4-ethylpiperazin-1-yl)methyl]indole-2,3-dione is CCN1CCN(CN2C(=O)C(=O)c3c(Br)cccc32)CC1.
What is the InChIKey of 4-bromo-1-[(4-ethylpiperazin-1-yl)methyl]indole-2,3-dione?
The InChIKey is MZFHPSAHMUJCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O2/c1-2-17-6-8-18(9-7-17)10-19-12-5-3-4-11(16)13(12)14(20)15(19)21/h3-5H,2,6-10H2,1H3.
What are the key properties of 4-bromo-1-[(4-ethylpiperazin-1-yl)methyl]indole-2,3-dione?
4-bromo-1-[(4-ethylpiperazin-1-yl)methyl]indole-2,3-dione has a molecular weight of 352.23 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(4-ethylpiperazin-1-yl)methyl]indole-2,3-dione is sourced from PubChem (CID 18275178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).