6-bromo-3-[1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]-1-methylindole

C20H24BBrFNO2 — CID 171110073

IUPAC6-bromo-3-[1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]-1-methylindole
SMILESCn1cc(C2(C=C(F)B3OC(C)(C)C(C)(C)O3)CC2)c2ccc(Br)cc21
InChIInChI=1S/C20H24BBrFNO2/c1-18(2)19(3,4)26-21(25-18)17(23)11-20(8-9-20)15-12-24(5)16-10-13(22)6-7-14(15)16/h6-7,10-12H,8-9H2,1-5H3
InChIKeyPDLCUCZZZIMTER-UHFFFAOYSA-N
MW420.13 g/mol
LogP5.46
Rot. Bonds3

About 6-bromo-3-[1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]-1-methylindole

6-bromo-3-[1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]-1-methylindole (PubChem CID 171110073) has the molecular formula C20H24BBrFNO2 and a molecular weight of 420.13 g/mol. Its IUPAC name is 6-bromo-3-[1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]-1-methylindole.

Molecular Properties

Compound Name6-bromo-3-[1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]-1-methylindole
PubChem CID171110073
Molecular FormulaC20H24BBrFNO2
Molecular Weight420.13 g/mol
Exact Mass419.11
IUPAC Name6-bromo-3-[1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]-1-methylindole
SMILESCn1cc(C2(C=C(F)B3OC(C)(C)C(C)(C)O3)CC2)c2ccc(Br)cc21
InChIInChI=1S/C20H24BBrFNO2/c1-18(2)19(3,4)26-21(25-18)17(23)11-20(8-9-20)15-12-24(5)16-10-13(22)6-7-14(15)16/h6-7,10-12H,8-9H2,1-5H3
InChIKeyPDLCUCZZZIMTER-UHFFFAOYSA-N
XLogP5.46
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.13
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-Bromo-1-methyl-1H-indole
CID 15546854
1-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
CID 16217778
2-[6-Bromo-1-(3-methylbut-2-enyl)indol-3-yl]ethyl-trimethylazanium iodide
CID 70686040
[6-Bromo-1-(3-methylbut-2-enyl)indol-3-yl]methyl-trimethylazanium iodide
CID 70694414
Deformylflustrabromine B
CID 10471289
1-methyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
CID 23058003
1-Benzyl-5-(4,4,5,5-tetramethyl-(1,3,2)dioxaborolan-2-yl)-1H-indole
CID 58374760
1-BOC-6-Bromoindole
CID 11449321
1-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]-N,N-dimethylmethanamine
CID 70696483
1-Methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
CID 18525769
1-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
CID 18525785
tert-Butyl 5-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-1-carboxylate
CID 53217221

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]-1-methylindole?
The IUPAC name of 6-bromo-3-[1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]-1-methylindole (CID 171110073) is 6-bromo-3-[1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]-1-methylindole.
What is the SMILES notation for 6-bromo-3-[1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]-1-methylindole?
The canonical SMILES for 6-bromo-3-[1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]-1-methylindole is Cn1cc(C2(C=C(F)B3OC(C)(C)C(C)(C)O3)CC2)c2ccc(Br)cc21.
What is the InChIKey of 6-bromo-3-[1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]-1-methylindole?
The InChIKey is PDLCUCZZZIMTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BBrFNO2/c1-18(2)19(3,4)26-21(25-18)17(23)11-20(8-9-20)15-12-24(5)16-10-13(22)6-7-14(15)16/h6-7,10-12H,8-9H2,1-5H3.
What are the key properties of 6-bromo-3-[1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]-1-methylindole?
6-bromo-3-[1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]-1-methylindole has a molecular weight of 420.13 g/mol, XLogP of 5.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]-1-methylindole is sourced from PubChem (CID 171110073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).