5-bromo-6-[methyl-(2-methyloxolan-3-yl)amino]-1H-indole-2,3-dione

C14H15BrN2O3 — CID 82739887

IUPAC5-bromo-6-[methyl-(2-methyloxolan-3-yl)amino]-1H-indole-2,3-dione
SMILESCC1OCCC1N(C)c1cc2c(cc1Br)C(=O)C(=O)N2
InChIInChI=1S/C14H15BrN2O3/c1-7-11(3-4-20-7)17(2)12-6-10-8(5-9(12)15)13(18)14(19)16-10/h5-7,11H,3-4H2,1-2H3,(H,16,18,19)
InChIKeyYNEDXYSHLBZGOH-UHFFFAOYSA-N
MW339.19 g/mol
LogP2.20
Rot. Bonds2

About 5-bromo-6-[methyl-(2-methyloxolan-3-yl)amino]-1H-indole-2,3-dione

5-bromo-6-[methyl-(2-methyloxolan-3-yl)amino]-1H-indole-2,3-dione (PubChem CID 82739887) has the molecular formula C14H15BrN2O3 and a molecular weight of 339.19 g/mol. Its IUPAC name is 5-bromo-6-[methyl-(2-methyloxolan-3-yl)amino]-1H-indole-2,3-dione.

Molecular Properties

Compound Name5-bromo-6-[methyl-(2-methyloxolan-3-yl)amino]-1H-indole-2,3-dione
PubChem CID82739887
Molecular FormulaC14H15BrN2O3
Molecular Weight339.19 g/mol
Exact Mass338.03
IUPAC Name5-bromo-6-[methyl-(2-methyloxolan-3-yl)amino]-1H-indole-2,3-dione
SMILESCC1OCCC1N(C)c1cc2c(cc1Br)C(=O)C(=O)N2
InChIInChI=1S/C14H15BrN2O3/c1-7-11(3-4-20-7)17(2)12-6-10-8(5-9(12)15)13(18)14(19)16-10/h5-7,11H,3-4H2,1-2H3,(H,16,18,19)
InChIKeyYNEDXYSHLBZGOH-UHFFFAOYSA-N
XLogP2.20
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 52.20
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 5-bromo-6-[methyl-(2-methyloxolan-3-yl)amino]-1H-indole-2,3-dione?
The IUPAC name of 5-bromo-6-[methyl-(2-methyloxolan-3-yl)amino]-1H-indole-2,3-dione (CID 82739887) is 5-bromo-6-[methyl-(2-methyloxolan-3-yl)amino]-1H-indole-2,3-dione.
What is the SMILES notation for 5-bromo-6-[methyl-(2-methyloxolan-3-yl)amino]-1H-indole-2,3-dione?
The canonical SMILES for 5-bromo-6-[methyl-(2-methyloxolan-3-yl)amino]-1H-indole-2,3-dione is CC1OCCC1N(C)c1cc2c(cc1Br)C(=O)C(=O)N2.
What is the InChIKey of 5-bromo-6-[methyl-(2-methyloxolan-3-yl)amino]-1H-indole-2,3-dione?
The InChIKey is YNEDXYSHLBZGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O3/c1-7-11(3-4-20-7)17(2)12-6-10-8(5-9(12)15)13(18)14(19)16-10/h5-7,11H,3-4H2,1-2H3,(H,16,18,19).
What are the key properties of 5-bromo-6-[methyl-(2-methyloxolan-3-yl)amino]-1H-indole-2,3-dione?
5-bromo-6-[methyl-(2-methyloxolan-3-yl)amino]-1H-indole-2,3-dione has a molecular weight of 339.19 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[methyl-(2-methyloxolan-3-yl)amino]-1H-indole-2,3-dione is sourced from PubChem (CID 82739887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).