[5-bromo-2-oxo-3-(3-oxobutyl)-1H-indol-3-yl] acetate

C14H14BrNO4 — CID 146506827

IUPAC[5-bromo-2-oxo-3-(3-oxobutyl)-1H-indol-3-yl] acetate
SMILESCC(=O)CCC1(OC(C)=O)C(=O)Nc2ccc(Br)cc21
InChIInChI=1S/C14H14BrNO4/c1-8(17)5-6-14(20-9(2)18)11-7-10(15)3-4-12(11)16-13(14)19/h3-4,7H,5-6H2,1-2H3,(H,16,19)
InChIKeyNIHIMMZPMUKSFJ-UHFFFAOYSA-N
MW340.17 g/mol
LogP2.53
Rot. Bonds4

About [5-bromo-2-oxo-3-(3-oxobutyl)-1H-indol-3-yl] acetate

[5-bromo-2-oxo-3-(3-oxobutyl)-1H-indol-3-yl] acetate (PubChem CID 146506827) has the molecular formula C14H14BrNO4 and a molecular weight of 340.17 g/mol. Its IUPAC name is [5-bromo-2-oxo-3-(3-oxobutyl)-1H-indol-3-yl] acetate.

Molecular Properties

Compound Name[5-bromo-2-oxo-3-(3-oxobutyl)-1H-indol-3-yl] acetate
PubChem CID146506827
Molecular FormulaC14H14BrNO4
Molecular Weight340.17 g/mol
Exact Mass339.01
IUPAC Name[5-bromo-2-oxo-3-(3-oxobutyl)-1H-indol-3-yl] acetate
SMILESCC(=O)CCC1(OC(C)=O)C(=O)Nc2ccc(Br)cc21
InChIInChI=1S/C14H14BrNO4/c1-8(17)5-6-14(20-9(2)18)11-7-10(15)3-4-12(11)16-13(14)19/h3-4,7H,5-6H2,1-2H3,(H,16,19)
InChIKeyNIHIMMZPMUKSFJ-UHFFFAOYSA-N
XLogP2.53
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.17
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [5-bromo-2-oxo-3-(3-oxobutyl)-1H-indol-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-oxo-3-(3-oxobutyl)-1H-indol-3-yl] acetate?
The IUPAC name of [5-bromo-2-oxo-3-(3-oxobutyl)-1H-indol-3-yl] acetate (CID 146506827) is [5-bromo-2-oxo-3-(3-oxobutyl)-1H-indol-3-yl] acetate.
What is the SMILES notation for [5-bromo-2-oxo-3-(3-oxobutyl)-1H-indol-3-yl] acetate?
The canonical SMILES for [5-bromo-2-oxo-3-(3-oxobutyl)-1H-indol-3-yl] acetate is CC(=O)CCC1(OC(C)=O)C(=O)Nc2ccc(Br)cc21.
What is the InChIKey of [5-bromo-2-oxo-3-(3-oxobutyl)-1H-indol-3-yl] acetate?
The InChIKey is NIHIMMZPMUKSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO4/c1-8(17)5-6-14(20-9(2)18)11-7-10(15)3-4-12(11)16-13(14)19/h3-4,7H,5-6H2,1-2H3,(H,16,19).
What are the key properties of [5-bromo-2-oxo-3-(3-oxobutyl)-1H-indol-3-yl] acetate?
[5-bromo-2-oxo-3-(3-oxobutyl)-1H-indol-3-yl] acetate has a molecular weight of 340.17 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-oxo-3-(3-oxobutyl)-1H-indol-3-yl] acetate is sourced from PubChem (CID 146506827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).