5-bromo-1-[2-(dimethylamino)ethyl]indole-2,3-dione;hydrochloride

C12H14BrClN2O2 — CID 47003109

IUPAC5-bromo-1-[2-(dimethylamino)ethyl]indole-2,3-dione;hydrochloride
SMILESCN(C)CCN1C(=O)C(=O)c2cc(Br)ccc21.Cl
InChIInChI=1S/C12H13BrN2O2.ClH/c1-14(2)5-6-15-10-4-3-8(13)7-9(10)11(16)12(15)17;/h3-4,7H,5-6H2,1-2H3;1H
InChIKeyOVOKJBLOFZQIRS-UHFFFAOYSA-N
MW333.61 g/mol
LogP1.96
Rot. Bonds3

About 5-bromo-1-[2-(dimethylamino)ethyl]indole-2,3-dione;hydrochloride

5-bromo-1-[2-(dimethylamino)ethyl]indole-2,3-dione;hydrochloride (PubChem CID 47003109) has the molecular formula C12H14BrClN2O2 and a molecular weight of 333.61 g/mol. Its IUPAC name is 5-bromo-1-[2-(dimethylamino)ethyl]indole-2,3-dione;hydrochloride.

Molecular Properties

Compound Name5-bromo-1-[2-(dimethylamino)ethyl]indole-2,3-dione;hydrochloride
PubChem CID47003109
Molecular FormulaC12H14BrClN2O2
Molecular Weight333.61 g/mol
Exact Mass331.99
IUPAC Name5-bromo-1-[2-(dimethylamino)ethyl]indole-2,3-dione;hydrochloride
SMILESCN(C)CCN1C(=O)C(=O)c2cc(Br)ccc21.Cl
InChIInChI=1S/C12H13BrN2O2.ClH/c1-14(2)5-6-15-10-4-3-8(13)7-9(10)11(16)12(15)17;/h3-4,7H,5-6H2,1-2H3;1H
InChIKeyOVOKJBLOFZQIRS-UHFFFAOYSA-N
XLogP1.96
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.61
LogP ≤ 51.96
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 5-bromo-1-[2-(dimethylamino)ethyl]indole-2,3-dione;hydrochloride?
The IUPAC name of 5-bromo-1-[2-(dimethylamino)ethyl]indole-2,3-dione;hydrochloride (CID 47003109) is 5-bromo-1-[2-(dimethylamino)ethyl]indole-2,3-dione;hydrochloride.
What is the SMILES notation for 5-bromo-1-[2-(dimethylamino)ethyl]indole-2,3-dione;hydrochloride?
The canonical SMILES for 5-bromo-1-[2-(dimethylamino)ethyl]indole-2,3-dione;hydrochloride is CN(C)CCN1C(=O)C(=O)c2cc(Br)ccc21.Cl.
What is the InChIKey of 5-bromo-1-[2-(dimethylamino)ethyl]indole-2,3-dione;hydrochloride?
The InChIKey is OVOKJBLOFZQIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2.ClH/c1-14(2)5-6-15-10-4-3-8(13)7-9(10)11(16)12(15)17;/h3-4,7H,5-6H2,1-2H3;1H.
What are the key properties of 5-bromo-1-[2-(dimethylamino)ethyl]indole-2,3-dione;hydrochloride?
5-bromo-1-[2-(dimethylamino)ethyl]indole-2,3-dione;hydrochloride has a molecular weight of 333.61 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[2-(dimethylamino)ethyl]indole-2,3-dione;hydrochloride is sourced from PubChem (CID 47003109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).