3-[benzyl(methyl)amino]-5-bromo-3-hydroxy-1H-indol-2-one

C16H15BrN2O2 — CID 2995346

IUPAC3-[benzyl(methyl)amino]-5-bromo-3-hydroxy-1H-indol-2-one
SMILESCN(Cc1ccccc1)C1(O)C(=O)Nc2ccc(Br)cc21
InChIInChI=1S/C16H15BrN2O2/c1-19(10-11-5-3-2-4-6-11)16(21)13-9-12(17)7-8-14(13)18-15(16)20/h2-9,21H,10H2,1H3,(H,18,20)
InChIKeyRTWXVWBOZULKDS-UHFFFAOYSA-N
MW347.21 g/mol
LogP2.68
Rot. Bonds3

About 3-[benzyl(methyl)amino]-5-bromo-3-hydroxy-1H-indol-2-one

3-[benzyl(methyl)amino]-5-bromo-3-hydroxy-1H-indol-2-one (PubChem CID 2995346) has the molecular formula C16H15BrN2O2 and a molecular weight of 347.21 g/mol. Its IUPAC name is 3-[benzyl(methyl)amino]-5-bromo-3-hydroxy-1H-indol-2-one.

Molecular Properties

Compound Name3-[benzyl(methyl)amino]-5-bromo-3-hydroxy-1H-indol-2-one
PubChem CID2995346
Molecular FormulaC16H15BrN2O2
Molecular Weight347.21 g/mol
Exact Mass346.03
IUPAC Name3-[benzyl(methyl)amino]-5-bromo-3-hydroxy-1H-indol-2-one
SMILESCN(Cc1ccccc1)C1(O)C(=O)Nc2ccc(Br)cc21
InChIInChI=1S/C16H15BrN2O2/c1-19(10-11-5-3-2-4-6-11)16(21)13-9-12(17)7-8-14(13)18-15(16)20/h2-9,21H,10H2,1H3,(H,18,20)
InChIKeyRTWXVWBOZULKDS-UHFFFAOYSA-N
XLogP2.68
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(methyl)amino]-5-bromo-3-hydroxy-1H-indol-2-one?
The IUPAC name of 3-[benzyl(methyl)amino]-5-bromo-3-hydroxy-1H-indol-2-one (CID 2995346) is 3-[benzyl(methyl)amino]-5-bromo-3-hydroxy-1H-indol-2-one.
What is the SMILES notation for 3-[benzyl(methyl)amino]-5-bromo-3-hydroxy-1H-indol-2-one?
The canonical SMILES for 3-[benzyl(methyl)amino]-5-bromo-3-hydroxy-1H-indol-2-one is CN(Cc1ccccc1)C1(O)C(=O)Nc2ccc(Br)cc21.
What is the InChIKey of 3-[benzyl(methyl)amino]-5-bromo-3-hydroxy-1H-indol-2-one?
The InChIKey is RTWXVWBOZULKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O2/c1-19(10-11-5-3-2-4-6-11)16(21)13-9-12(17)7-8-14(13)18-15(16)20/h2-9,21H,10H2,1H3,(H,18,20).
What are the key properties of 3-[benzyl(methyl)amino]-5-bromo-3-hydroxy-1H-indol-2-one?
3-[benzyl(methyl)amino]-5-bromo-3-hydroxy-1H-indol-2-one has a molecular weight of 347.21 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(methyl)amino]-5-bromo-3-hydroxy-1H-indol-2-one is sourced from PubChem (CID 2995346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).