3-amino-5-bromo-6-butoxy-1,3-dihydroindol-2-one

C12H15BrN2O2 — CID 79344411

IUPAC3-amino-5-bromo-6-butoxy-1,3-dihydroindol-2-one
SMILESCCCCOc1cc2c(cc1Br)C(N)C(=O)N2
InChIInChI=1S/C12H15BrN2O2/c1-2-3-4-17-10-6-9-7(5-8(10)13)11(14)12(16)15-9/h5-6,11H,2-4,14H2,1H3,(H,15,16)
InChIKeyZYUMXHOQRBXLPM-UHFFFAOYSA-N
MW299.17 g/mol
LogP2.58
Rot. Bonds4

About 3-amino-5-bromo-6-butoxy-1,3-dihydroindol-2-one

3-amino-5-bromo-6-butoxy-1,3-dihydroindol-2-one (PubChem CID 79344411) has the molecular formula C12H15BrN2O2 and a molecular weight of 299.17 g/mol. Its IUPAC name is 3-amino-5-bromo-6-butoxy-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name3-amino-5-bromo-6-butoxy-1,3-dihydroindol-2-one
PubChem CID79344411
Molecular FormulaC12H15BrN2O2
Molecular Weight299.17 g/mol
Exact Mass298.03
IUPAC Name3-amino-5-bromo-6-butoxy-1,3-dihydroindol-2-one
SMILESCCCCOc1cc2c(cc1Br)C(N)C(=O)N2
InChIInChI=1S/C12H15BrN2O2/c1-2-3-4-17-10-6-9-7(5-8(10)13)11(14)12(16)15-9/h5-6,11H,2-4,14H2,1H3,(H,15,16)
InChIKeyZYUMXHOQRBXLPM-UHFFFAOYSA-N
XLogP2.58
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-amino-5-bromo-6-butoxy-1,3-dihydroindol-2-one?
The IUPAC name of 3-amino-5-bromo-6-butoxy-1,3-dihydroindol-2-one (CID 79344411) is 3-amino-5-bromo-6-butoxy-1,3-dihydroindol-2-one.
What is the SMILES notation for 3-amino-5-bromo-6-butoxy-1,3-dihydroindol-2-one?
The canonical SMILES for 3-amino-5-bromo-6-butoxy-1,3-dihydroindol-2-one is CCCCOc1cc2c(cc1Br)C(N)C(=O)N2.
What is the InChIKey of 3-amino-5-bromo-6-butoxy-1,3-dihydroindol-2-one?
The InChIKey is ZYUMXHOQRBXLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2/c1-2-3-4-17-10-6-9-7(5-8(10)13)11(14)12(16)15-9/h5-6,11H,2-4,14H2,1H3,(H,15,16).
What are the key properties of 3-amino-5-bromo-6-butoxy-1,3-dihydroindol-2-one?
3-amino-5-bromo-6-butoxy-1,3-dihydroindol-2-one has a molecular weight of 299.17 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-bromo-6-butoxy-1,3-dihydroindol-2-one is sourced from PubChem (CID 79344411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).