acetyl chloride;5-bromo-2,3-dihydro-1H-indole;1-(5-bromo-2,3-dihydroindol-1-yl)ethanone;bis(1-[5-(5-fluoro-3-pyridinyl)-2,3-dihydroindol-1-yl]ethanone);1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]ethanone

C66H69BBr2ClF2N7O7 — CID 159024047

IUPACacetyl chloride;5-bromo-2,3-dihydro-1H-indole;1-(5-bromo-2,3-dihydroindol-1-yl)ethanone;bis(1-[5-(5-fluoro-3-pyridinyl)-2,3-dihydroindol-1-yl]ethanone);1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]ethanone
SMILESBrc1ccc2c(c1)CCN2.CC(=O)Cl.CC(=O)N1CCc2cc(-c3cncc(F)c3)ccc21.CC(=O)N1CCc2cc(-c3cncc(F)c3)ccc21.CC(=O)N1CCc2cc(B3OC(C)(C)C(C)(C)O3)ccc21.CC(=O)N1CCc2cc(Br)ccc21
InChIInChI=1S/C16H22BNO3.2C15H13FN2O.C10H10BrNO.C8H8BrN.C2H3ClO/c1-11(19)18-9-8-12-10-13(6-7-14(12)18)17-20-15(2,3)16(4,5)21-17;2*1-10(19)18-5-4-12-6-11(2-3-15(12)18)13-7-14(16)9-17-8-13;1-7(13)12-5-4-8-6-9(11)2-3-10(8)12;9-7-1-2-8-6(5-7)3-4-10-8;1-2(3)4/h6-7,10H,8-9H2,1-5H3;2*2-3,6-9H,4-5H2,1H3;2-3,6H,4-5H2,1H3;1-2,5,10H,3-4H2;1H3
InChIKeyJUBLJFREWZYPSQ-UHFFFAOYSA-N
MW1316.39 g/mol
LogP13.04
Rot. Bonds3

About acetyl chloride;5-bromo-2,3-dihydro-1H-indole;1-(5-bromo-2,3-dihydroindol-1-yl)ethanone;bis(1-[5-(5-fluoro-3-pyridinyl)-2,3-dihydroindol-1-yl]ethanone);1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]ethanone

acetyl chloride;5-bromo-2,3-dihydro-1H-indole;1-(5-bromo-2,3-dihydroindol-1-yl)ethanone;bis(1-[5-(5-fluoro-3-pyridinyl)-2,3-dihydroindol-1-yl]ethanone);1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]ethanone (PubChem CID 159024047) has the molecular formula C66H69BBr2ClF2N7O7 and a molecular weight of 1316.39 g/mol. Its IUPAC name is acetyl chloride;5-bromo-2,3-dihydro-1H-indole;1-(5-bromo-2,3-dihydroindol-1-yl)ethanone;bis(1-[5-(5-fluoro-3-pyridinyl)-2,3-dihydroindol-1-yl]ethanone);1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

Compound Nameacetyl chloride;5-bromo-2,3-dihydro-1H-indole;1-(5-bromo-2,3-dihydroindol-1-yl)ethanone;bis(1-[5-(5-fluoro-3-pyridinyl)-2,3-dihydroindol-1-yl]ethanone);1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]ethanone
PubChem CID159024047
Molecular FormulaC66H69BBr2ClF2N7O7
Molecular Weight1316.39 g/mol
Exact Mass1313.34
IUPAC Nameacetyl chloride;5-bromo-2,3-dihydro-1H-indole;1-(5-bromo-2,3-dihydroindol-1-yl)ethanone;bis(1-[5-(5-fluoro-3-pyridinyl)-2,3-dihydroindol-1-yl]ethanone);1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]ethanone
SMILESBrc1ccc2c(c1)CCN2.CC(=O)Cl.CC(=O)N1CCc2cc(-c3cncc(F)c3)ccc21.CC(=O)N1CCc2cc(-c3cncc(F)c3)ccc21.CC(=O)N1CCc2cc(B3OC(C)(C)C(C)(C)O3)ccc21.CC(=O)N1CCc2cc(Br)ccc21
InChIInChI=1S/C16H22BNO3.2C15H13FN2O.C10H10BrNO.C8H8BrN.C2H3ClO/c1-11(19)18-9-8-12-10-13(6-7-14(12)18)17-20-15(2,3)16(4,5)21-17;2*1-10(19)18-5-4-12-6-11(2-3-15(12)18)13-7-14(16)9-17-8-13;1-7(13)12-5-4-8-6-9(11)2-3-10(8)12;9-7-1-2-8-6(5-7)3-4-10-8;1-2(3)4/h6-7,10H,8-9H2,1-5H3;2*2-3,6-9H,4-5H2,1H3;2-3,6H,4-5H2,1H3;1-2,5,10H,3-4H2;1H3
InChIKeyJUBLJFREWZYPSQ-UHFFFAOYSA-N
XLogP13.04
TPSA154.58 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001316.39
LogP ≤ 513.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze acetyl chloride;5-bromo-2,3-dihydro-1H-indole;1-(5-bromo-2,3-dihydroindol-1-yl)ethanone;bis(1-[5-(5-fluoro-3-pyridinyl)-2,3-dihydroindol-1-yl]ethanone);1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]ethanone with MolForge

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Related Compounds

1-[(2S)-2-[5-[6-[2-[(2S)-1-acetylpyrrolidin-2-yl]-3H-indol-5-yl]-3-pyridinyl]-3H-indol-2-yl]pyrrolidin-1-yl]ethanone;2-bromo-5-methylpyridine;1-[(2S)-2-[5-(5-bromo-2-pyridinyl)-3H-indol-2-yl]pyrrolidin-1-yl]ethanone;1-[(2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidin-1-yl]ethanone
CID 158594933
CID 160349292
CID 160349292
acetyl chloride;5-bromo-2,3-dihydro-1H-indole;1-(5-bromo-2,3-dihydroindol-1-yl)ethanone;1-[5-(5-fluoro-3-pyridinyl)-2,3-dihydroindol-1-yl]ethanone;methane;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]ethanone
CID 161190343
CID 162225271
CID 162225271

Frequently Asked Questions

What is the IUPAC name of acetyl chloride;5-bromo-2,3-dihydro-1H-indole;1-(5-bromo-2,3-dihydroindol-1-yl)ethanone;bis(1-[5-(5-fluoro-3-pyridinyl)-2,3-dihydroindol-1-yl]ethanone);1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]ethanone?
The IUPAC name of acetyl chloride;5-bromo-2,3-dihydro-1H-indole;1-(5-bromo-2,3-dihydroindol-1-yl)ethanone;bis(1-[5-(5-fluoro-3-pyridinyl)-2,3-dihydroindol-1-yl]ethanone);1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]ethanone (CID 159024047) is acetyl chloride;5-bromo-2,3-dihydro-1H-indole;1-(5-bromo-2,3-dihydroindol-1-yl)ethanone;bis(1-[5-(5-fluoro-3-pyridinyl)-2,3-dihydroindol-1-yl]ethanone);1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]ethanone.
What is the SMILES notation for acetyl chloride;5-bromo-2,3-dihydro-1H-indole;1-(5-bromo-2,3-dihydroindol-1-yl)ethanone;bis(1-[5-(5-fluoro-3-pyridinyl)-2,3-dihydroindol-1-yl]ethanone);1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]ethanone?
The canonical SMILES for acetyl chloride;5-bromo-2,3-dihydro-1H-indole;1-(5-bromo-2,3-dihydroindol-1-yl)ethanone;bis(1-[5-(5-fluoro-3-pyridinyl)-2,3-dihydroindol-1-yl]ethanone);1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]ethanone is Brc1ccc2c(c1)CCN2.CC(=O)Cl.CC(=O)N1CCc2cc(-c3cncc(F)c3)ccc21.CC(=O)N1CCc2cc(-c3cncc(F)c3)ccc21.CC(=O)N1CCc2cc(B3OC(C)(C)C(C)(C)O3)ccc21.CC(=O)N1CCc2cc(Br)ccc21.
What is the InChIKey of acetyl chloride;5-bromo-2,3-dihydro-1H-indole;1-(5-bromo-2,3-dihydroindol-1-yl)ethanone;bis(1-[5-(5-fluoro-3-pyridinyl)-2,3-dihydroindol-1-yl]ethanone);1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]ethanone?
The InChIKey is JUBLJFREWZYPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BNO3.2C15H13FN2O.C10H10BrNO.C8H8BrN.C2H3ClO/c1-11(19)18-9-8-12-10-13(6-7-14(12)18)17-20-15(2,3)16(4,5)21-17;2*1-10(19)18-5-4-12-6-11(2-3-15(12)18)13-7-14(16)9-17-8-13;1-7(13)12-5-4-8-6-9(11)2-3-10(8)12;9-7-1-2-8-6(5-7)3-4-10-8;1-2(3)4/h6-7,10H,8-9H2,1-5H3;2*2-3,6-9H,4-5H2,1H3;2-3,6H,4-5H2,1H3;1-2,5,10H,3-4H2;1H3.
What are the key properties of acetyl chloride;5-bromo-2,3-dihydro-1H-indole;1-(5-bromo-2,3-dihydroindol-1-yl)ethanone;bis(1-[5-(5-fluoro-3-pyridinyl)-2,3-dihydroindol-1-yl]ethanone);1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]ethanone?
acetyl chloride;5-bromo-2,3-dihydro-1H-indole;1-(5-bromo-2,3-dihydroindol-1-yl)ethanone;bis(1-[5-(5-fluoro-3-pyridinyl)-2,3-dihydroindol-1-yl]ethanone);1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 1316.39 g/mol, XLogP of 13.04, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl chloride;5-bromo-2,3-dihydro-1H-indole;1-(5-bromo-2,3-dihydroindol-1-yl)ethanone;bis(1-[5-(5-fluoro-3-pyridinyl)-2,3-dihydroindol-1-yl]ethanone);1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 159024047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).