[(3R)-6-bromo-2-oxo-1,3-dihydroindol-3-yl] 4-ethoxybutanoate

C14H16BrNO4 — CID 95981799

IUPAC[(3R)-6-bromo-2-oxo-1,3-dihydroindol-3-yl] 4-ethoxybutanoate
SMILESCCOCCCC(=O)O[C@H]1C(=O)Nc2cc(Br)ccc21
InChIInChI=1S/C14H16BrNO4/c1-2-19-7-3-4-12(17)20-13-10-6-5-9(15)8-11(10)16-14(13)18/h5-6,8,13H,2-4,7H2,1H3,(H,16,18)/t13-/m1/s1
InChIKeyCKIAHNONWUVIQH-CYBMUJFWSA-N
MW342.19 g/mol
LogP2.80
Rot. Bonds6

About [(3R)-6-bromo-2-oxo-1,3-dihydroindol-3-yl] 4-ethoxybutanoate

[(3R)-6-bromo-2-oxo-1,3-dihydroindol-3-yl] 4-ethoxybutanoate (PubChem CID 95981799) has the molecular formula C14H16BrNO4 and a molecular weight of 342.19 g/mol. Its IUPAC name is [(3R)-6-bromo-2-oxo-1,3-dihydroindol-3-yl] 4-ethoxybutanoate.

Molecular Properties

Compound Name[(3R)-6-bromo-2-oxo-1,3-dihydroindol-3-yl] 4-ethoxybutanoate
PubChem CID95981799
Molecular FormulaC14H16BrNO4
Molecular Weight342.19 g/mol
Exact Mass341.03
IUPAC Name[(3R)-6-bromo-2-oxo-1,3-dihydroindol-3-yl] 4-ethoxybutanoate
SMILESCCOCCCC(=O)O[C@H]1C(=O)Nc2cc(Br)ccc21
InChIInChI=1S/C14H16BrNO4/c1-2-19-7-3-4-12(17)20-13-10-6-5-9(15)8-11(10)16-14(13)18/h5-6,8,13H,2-4,7H2,1H3,(H,16,18)/t13-/m1/s1
InChIKeyCKIAHNONWUVIQH-CYBMUJFWSA-N
XLogP2.80
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R)-6-bromo-2-oxo-1,3-dihydroindol-3-yl] 4-ethoxybutanoate?
The IUPAC name of [(3R)-6-bromo-2-oxo-1,3-dihydroindol-3-yl] 4-ethoxybutanoate (CID 95981799) is [(3R)-6-bromo-2-oxo-1,3-dihydroindol-3-yl] 4-ethoxybutanoate.
What is the SMILES notation for [(3R)-6-bromo-2-oxo-1,3-dihydroindol-3-yl] 4-ethoxybutanoate?
The canonical SMILES for [(3R)-6-bromo-2-oxo-1,3-dihydroindol-3-yl] 4-ethoxybutanoate is CCOCCCC(=O)O[C@H]1C(=O)Nc2cc(Br)ccc21.
What is the InChIKey of [(3R)-6-bromo-2-oxo-1,3-dihydroindol-3-yl] 4-ethoxybutanoate?
The InChIKey is CKIAHNONWUVIQH-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H16BrNO4/c1-2-19-7-3-4-12(17)20-13-10-6-5-9(15)8-11(10)16-14(13)18/h5-6,8,13H,2-4,7H2,1H3,(H,16,18)/t13-/m1/s1.
What are the key properties of [(3R)-6-bromo-2-oxo-1,3-dihydroindol-3-yl] 4-ethoxybutanoate?
[(3R)-6-bromo-2-oxo-1,3-dihydroindol-3-yl] 4-ethoxybutanoate has a molecular weight of 342.19 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-6-bromo-2-oxo-1,3-dihydroindol-3-yl] 4-ethoxybutanoate is sourced from PubChem (CID 95981799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).