4-bromo-1-(diethylaminomethyl)indole-2,3-dione

C13H15BrN2O2 — CID 44603420

IUPAC4-bromo-1-(diethylaminomethyl)indole-2,3-dione
SMILESCCN(CC)CN1C(=O)C(=O)c2c(Br)cccc21
InChIInChI=1S/C13H15BrN2O2/c1-3-15(4-2)8-16-10-7-5-6-9(14)11(10)12(17)13(16)18/h5-7H,3-4,8H2,1-2H3
InChIKeyXMPDCAFKVBOQEW-UHFFFAOYSA-N
MW311.18 g/mol
LogP2.28
Rot. Bonds4

About 4-bromo-1-(diethylaminomethyl)indole-2,3-dione

4-bromo-1-(diethylaminomethyl)indole-2,3-dione (PubChem CID 44603420) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is 4-bromo-1-(diethylaminomethyl)indole-2,3-dione.

Molecular Properties

Compound Name4-bromo-1-(diethylaminomethyl)indole-2,3-dione
PubChem CID44603420
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Name4-bromo-1-(diethylaminomethyl)indole-2,3-dione
SMILESCCN(CC)CN1C(=O)C(=O)c2c(Br)cccc21
InChIInChI=1S/C13H15BrN2O2/c1-3-15(4-2)8-16-10-7-5-6-9(14)11(10)12(17)13(16)18/h5-7H,3-4,8H2,1-2H3
InChIKeyXMPDCAFKVBOQEW-UHFFFAOYSA-N
XLogP2.28
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(diethylaminomethyl)indole-2,3-dione?
The IUPAC name of 4-bromo-1-(diethylaminomethyl)indole-2,3-dione (CID 44603420) is 4-bromo-1-(diethylaminomethyl)indole-2,3-dione.
What is the SMILES notation for 4-bromo-1-(diethylaminomethyl)indole-2,3-dione?
The canonical SMILES for 4-bromo-1-(diethylaminomethyl)indole-2,3-dione is CCN(CC)CN1C(=O)C(=O)c2c(Br)cccc21.
What is the InChIKey of 4-bromo-1-(diethylaminomethyl)indole-2,3-dione?
The InChIKey is XMPDCAFKVBOQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2/c1-3-15(4-2)8-16-10-7-5-6-9(14)11(10)12(17)13(16)18/h5-7H,3-4,8H2,1-2H3.
What are the key properties of 4-bromo-1-(diethylaminomethyl)indole-2,3-dione?
4-bromo-1-(diethylaminomethyl)indole-2,3-dione has a molecular weight of 311.18 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(diethylaminomethyl)indole-2,3-dione is sourced from PubChem (CID 44603420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).