1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanone

C16H20BNO3 — CID 131530893

IUPAC1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanone
SMILESCC(=O)n1ccc2ccc(B3OC(C)(C)C(C)(C)O3)cc21
InChIInChI=1S/C16H20BNO3/c1-11(19)18-9-8-12-6-7-13(10-14(12)18)17-20-15(2,3)16(4,5)21-17/h6-10H,1-5H3
InChIKeyJZACZZVVPCCJMT-UHFFFAOYSA-N
MW285.15 g/mol
LogP2.60
Rot. Bonds1

About 1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanone

1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanone (PubChem CID 131530893) has the molecular formula C16H20BNO3 and a molecular weight of 285.15 g/mol. Its IUPAC name is 1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanone.

Molecular Properties

Compound Name1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanone
PubChem CID131530893
Molecular FormulaC16H20BNO3
Molecular Weight285.15 g/mol
Exact Mass285.15
IUPAC Name1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanone
SMILESCC(=O)n1ccc2ccc(B3OC(C)(C)C(C)(C)O3)cc21
InChIInChI=1S/C16H20BNO3/c1-11(19)18-9-8-12-6-7-13(10-14(12)18)17-20-15(2,3)16(4,5)21-17/h6-10H,1-5H3
InChIKeyJZACZZVVPCCJMT-UHFFFAOYSA-N
XLogP2.60
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.15
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]acetamide
CID 66791461
[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl] carbamate
CID 91484895
1-[6-(methylamino)indol-1-yl]ethanone
CID 133054657
4-(hydroxymethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylic acid
CID 174144249
methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
CID 53217133
1,2-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-dione
CID 68776148
1-[6-(difluoromethoxy)indol-1-yl]ethanone
CID 141341359
1-indol-1-ylethanone;hydrochloride
CID 21333501
2-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one
CID 178177098
tert-butyl-dimethyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]silane
CID 56973095
2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
CID 137333076
2-[N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]acetic acid
CID 91338145

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanone?
The IUPAC name of 1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanone (CID 131530893) is 1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanone.
What is the SMILES notation for 1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanone?
The canonical SMILES for 1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanone is CC(=O)n1ccc2ccc(B3OC(C)(C)C(C)(C)O3)cc21.
What is the InChIKey of 1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanone?
The InChIKey is JZACZZVVPCCJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BNO3/c1-11(19)18-9-8-12-6-7-13(10-14(12)18)17-20-15(2,3)16(4,5)21-17/h6-10H,1-5H3.
What are the key properties of 1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanone?
1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanone has a molecular weight of 285.15 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanone is sourced from PubChem (CID 131530893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).