2-bromoacetyl bromide;2-bromo-1-(2,3-dihydroindol-1-yl)ethanone;2,3-dihydro-1H-indole

C20H21Br3N2O2 — CID 158779578

IUPAC2-bromoacetyl bromide;2-bromo-1-(2,3-dihydroindol-1-yl)ethanone;2,3-dihydro-1H-indole
SMILESO=C(Br)CBr.O=C(CBr)N1CCc2ccccc21.c1ccc2c(c1)CCN2
InChIInChI=1S/C10H10BrNO.C8H9N.C2H2Br2O/c11-7-10(13)12-6-5-8-3-1-2-4-9(8)12;1-2-4-8-7(3-1)5-6-9-8;3-1-2(4)5/h1-4H,5-7H2;1-4,9H,5-6H2;1H2
InChIKeyIQXAQFONLOBXIT-UHFFFAOYSA-N
MW561.11 g/mol
LogP4.93
Rot. Bonds2

About 2-bromoacetyl bromide;2-bromo-1-(2,3-dihydroindol-1-yl)ethanone;2,3-dihydro-1H-indole

2-bromoacetyl bromide;2-bromo-1-(2,3-dihydroindol-1-yl)ethanone;2,3-dihydro-1H-indole (PubChem CID 158779578) has the molecular formula C20H21Br3N2O2 and a molecular weight of 561.11 g/mol. Its IUPAC name is 2-bromoacetyl bromide;2-bromo-1-(2,3-dihydroindol-1-yl)ethanone;2,3-dihydro-1H-indole.

Molecular Properties

Compound Name2-bromoacetyl bromide;2-bromo-1-(2,3-dihydroindol-1-yl)ethanone;2,3-dihydro-1H-indole
PubChem CID158779578
Molecular FormulaC20H21Br3N2O2
Molecular Weight561.11 g/mol
Exact Mass557.92
IUPAC Name2-bromoacetyl bromide;2-bromo-1-(2,3-dihydroindol-1-yl)ethanone;2,3-dihydro-1H-indole
SMILESO=C(Br)CBr.O=C(CBr)N1CCc2ccccc21.c1ccc2c(c1)CCN2
InChIInChI=1S/C10H10BrNO.C8H9N.C2H2Br2O/c11-7-10(13)12-6-5-8-3-1-2-4-9(8)12;1-2-4-8-7(3-1)5-6-9-8;3-1-2(4)5/h1-4H,5-7H2;1-4,9H,5-6H2;1H2
InChIKeyIQXAQFONLOBXIT-UHFFFAOYSA-N
XLogP4.93
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.11
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydro-1H-indole;2,3-dihydroindol-1-yl(pyridin-2-yl)methanone;ethane-1,2-diamine
CID 161068901
1,4-bis(2,3-dihydroindol-1-yl)butane-1,4-dione
CID 741114
1-(2,3-dihydroindol-1-yl)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]ethanone
CID 3405769
2-(diethylamino)-1-(2,3-dihydroindol-1-yl)ethanone
CID 3028969
1,6-bis(2,3-dihydroindol-1-yl)hexane-1,6-dione
CID 3096475
2,3-dihydroindol-1-yl(1,2,3,4-tetrahydroquinolin-6-yl)methanone
CID 43325624
2,3-dihydro-1H-indole;heptan-4-one
CID 174749146
3-amino-1-(2,3-dihydroindol-1-yl)-3-methylbutan-1-one
CID 64686330
1-(2,3-dihydroindol-1-yl)-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)ethanone
CID 112509706
2,3-dihydro-1H-indole;hydrobromide
CID 18680303
2-(2,3-dihydroindol-1-yl)-2-oxoethanesulfonyl chloride
CID 99980595
1-(2,3-dihydroindol-1-yl)-2-pyrrol-1-ylethanone
CID 3245732

Frequently Asked Questions

What is the IUPAC name of 2-bromoacetyl bromide;2-bromo-1-(2,3-dihydroindol-1-yl)ethanone;2,3-dihydro-1H-indole?
The IUPAC name of 2-bromoacetyl bromide;2-bromo-1-(2,3-dihydroindol-1-yl)ethanone;2,3-dihydro-1H-indole (CID 158779578) is 2-bromoacetyl bromide;2-bromo-1-(2,3-dihydroindol-1-yl)ethanone;2,3-dihydro-1H-indole.
What is the SMILES notation for 2-bromoacetyl bromide;2-bromo-1-(2,3-dihydroindol-1-yl)ethanone;2,3-dihydro-1H-indole?
The canonical SMILES for 2-bromoacetyl bromide;2-bromo-1-(2,3-dihydroindol-1-yl)ethanone;2,3-dihydro-1H-indole is O=C(Br)CBr.O=C(CBr)N1CCc2ccccc21.c1ccc2c(c1)CCN2.
What is the InChIKey of 2-bromoacetyl bromide;2-bromo-1-(2,3-dihydroindol-1-yl)ethanone;2,3-dihydro-1H-indole?
The InChIKey is IQXAQFONLOBXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO.C8H9N.C2H2Br2O/c11-7-10(13)12-6-5-8-3-1-2-4-9(8)12;1-2-4-8-7(3-1)5-6-9-8;3-1-2(4)5/h1-4H,5-7H2;1-4,9H,5-6H2;1H2.
What are the key properties of 2-bromoacetyl bromide;2-bromo-1-(2,3-dihydroindol-1-yl)ethanone;2,3-dihydro-1H-indole?
2-bromoacetyl bromide;2-bromo-1-(2,3-dihydroindol-1-yl)ethanone;2,3-dihydro-1H-indole has a molecular weight of 561.11 g/mol, XLogP of 4.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoacetyl bromide;2-bromo-1-(2,3-dihydroindol-1-yl)ethanone;2,3-dihydro-1H-indole is sourced from PubChem (CID 158779578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).