5-bromo-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-indole

C16H18BBrFNO2 — CID 171109870

IUPAC5-bromo-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-indole
SMILESCC1(C)OB(C(F)=Cc2c[nH]c3ccc(Br)cc23)OC1(C)C
InChIInChI=1S/C16H18BBrFNO2/c1-15(2)16(3,4)22-17(21-15)14(19)7-10-9-20-13-6-5-11(18)8-12(10)13/h5-9,20H,1-4H3
InChIKeyXNZWANIIESTBEF-UHFFFAOYSA-N
MW366.04 g/mol
LogP4.87
Rot. Bonds2

About 5-bromo-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-indole

5-bromo-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-indole (PubChem CID 171109870) has the molecular formula C16H18BBrFNO2 and a molecular weight of 366.04 g/mol. Its IUPAC name is 5-bromo-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-indole.

Molecular Properties

Compound Name5-bromo-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-indole
PubChem CID171109870
Molecular FormulaC16H18BBrFNO2
Molecular Weight366.04 g/mol
Exact Mass365.06
IUPAC Name5-bromo-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-indole
SMILESCC1(C)OB(C(F)=Cc2c[nH]c3ccc(Br)cc23)OC1(C)C
InChIInChI=1S/C16H18BBrFNO2/c1-15(2)16(3,4)22-17(21-15)14(19)7-10-9-20-13-6-5-11(18)8-12(10)13/h5-9,20H,1-4H3
InChIKeyXNZWANIIESTBEF-UHFFFAOYSA-N
XLogP4.87
TPSA34.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.04
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Bromoindole
CID 24905
5-Bromotryptamine
CID 77158
2-(5-bromo-1H-indol-3-yl)acetonitrile
CID 13805944
Indole, 5-bromo-3-(dimethylamino)methyl-
CID 13249
5-Bromo-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
CID 2763724
N-[2-(5-bromo-1H-indol-3-yl)ethyl]-N-prop-2-enylprop-2-en-1-amine
CID 127036953
5-Bromo-N,N-Dimethyltryptamine
CID 360252
1H-Indole, 5-bromo-3-(4-piperidinylmethyl)-
CID 3058416
3-Bromo-1h-indole
CID 2763277
3-(5-bromo-1H-indol-3-yl)-N,N-dimethylcyclopentanamine
CID 9972472
5-bromo-3-[(5-bromo-1H-indol-3-yl)methyl]-1H-indole
CID 10201214
3-(5-Bromo-1H-indol-3-yl)-N,N-dimethylpropan-1-amine
CID 11426012

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-indole?
The IUPAC name of 5-bromo-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-indole (CID 171109870) is 5-bromo-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-indole.
What is the SMILES notation for 5-bromo-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-indole?
The canonical SMILES for 5-bromo-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-indole is CC1(C)OB(C(F)=Cc2c[nH]c3ccc(Br)cc23)OC1(C)C.
What is the InChIKey of 5-bromo-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-indole?
The InChIKey is XNZWANIIESTBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BBrFNO2/c1-15(2)16(3,4)22-17(21-15)14(19)7-10-9-20-13-6-5-11(18)8-12(10)13/h5-9,20H,1-4H3.
What are the key properties of 5-bromo-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-indole?
5-bromo-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-indole has a molecular weight of 366.04 g/mol, XLogP of 4.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-indole is sourced from PubChem (CID 171109870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).