[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 2-(3-bromophenoxy)acetate

C21H20BrNO5 — CID 46644579

IUPAC[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 2-(3-bromophenoxy)acetate
SMILESCC(=O)N1CCc2cc(C(=O)C(C)OC(=O)COc3cccc(Br)c3)ccc21
InChIInChI=1S/C21H20BrNO5/c1-13(28-20(25)12-27-18-5-3-4-17(22)11-18)21(26)16-6-7-19-15(10-16)8-9-23(19)14(2)24/h3-7,10-11,13H,8-9,12H2,1-2H3
InChIKeyBZKGDINEECSUAQ-UHFFFAOYSA-N
MW446.30 g/mol
LogP3.55
Rot. Bonds6

About [1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 2-(3-bromophenoxy)acetate

[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 2-(3-bromophenoxy)acetate (PubChem CID 46644579) has the molecular formula C21H20BrNO5 and a molecular weight of 446.30 g/mol. Its IUPAC name is [1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 2-(3-bromophenoxy)acetate.

Molecular Properties

Compound Name[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 2-(3-bromophenoxy)acetate
PubChem CID46644579
Molecular FormulaC21H20BrNO5
Molecular Weight446.30 g/mol
Exact Mass445.05
IUPAC Name[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 2-(3-bromophenoxy)acetate
SMILESCC(=O)N1CCc2cc(C(=O)C(C)OC(=O)COc3cccc(Br)c3)ccc21
InChIInChI=1S/C21H20BrNO5/c1-13(28-20(25)12-27-18-5-3-4-17(22)11-18)21(26)16-6-7-19-15(10-16)8-9-23(19)14(2)24/h3-7,10-11,13H,8-9,12H2,1-2H3
InChIKeyBZKGDINEECSUAQ-UHFFFAOYSA-N
XLogP3.55
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.30
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(3-bromophenoxy)acetate
CID 7970559
[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 24527172
[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 2-thiophen-3-ylacetate
CID 42922144
[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate
CID 46644319
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(3-bromophenoxy)acetate
CID 7694806
[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 46644479
[(2R)-1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 2-[4-[(1R)-1-hydroxyethyl]triazol-1-yl]acetate
CID 97021463
[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 2-[(3,4-dichlorobenzoyl)amino]acetate
CID 42922170
1-acetyl-N-[1-(3-bromophenyl)ethyl]-2,3-dihydroindole-5-carboxamide
CID 55577789
ethyl 1-[2-[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]oxy-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
CID 46645721
[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 24526395
[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 46645192

Frequently Asked Questions

What is the IUPAC name of [1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 2-(3-bromophenoxy)acetate?
The IUPAC name of [1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 2-(3-bromophenoxy)acetate (CID 46644579) is [1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 2-(3-bromophenoxy)acetate.
What is the SMILES notation for [1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 2-(3-bromophenoxy)acetate?
The canonical SMILES for [1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 2-(3-bromophenoxy)acetate is CC(=O)N1CCc2cc(C(=O)C(C)OC(=O)COc3cccc(Br)c3)ccc21.
What is the InChIKey of [1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 2-(3-bromophenoxy)acetate?
The InChIKey is BZKGDINEECSUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrNO5/c1-13(28-20(25)12-27-18-5-3-4-17(22)11-18)21(26)16-6-7-19-15(10-16)8-9-23(19)14(2)24/h3-7,10-11,13H,8-9,12H2,1-2H3.
What are the key properties of [1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 2-(3-bromophenoxy)acetate?
[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 2-(3-bromophenoxy)acetate has a molecular weight of 446.30 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 2-(3-bromophenoxy)acetate is sourced from PubChem (CID 46644579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).