1-ethyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole

C16H21BFNO2 — CID 157397914

IUPAC1-ethyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
SMILESCCn1ccc2c(B3OC(C)(C)C(C)(C)O3)cc(F)cc21
InChIInChI=1S/C16H21BFNO2/c1-6-19-8-7-12-13(9-11(18)10-14(12)19)17-20-15(2,3)16(4,5)21-17/h7-10H,6H2,1-5H3
InChIKeyUFFAYZGEVKQDJM-UHFFFAOYSA-N
MW289.16 g/mol
LogP3.10
Rot. Bonds2

About 1-ethyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole

1-ethyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (PubChem CID 157397914) has the molecular formula C16H21BFNO2 and a molecular weight of 289.16 g/mol. Its IUPAC name is 1-ethyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.

Molecular Properties

Compound Name1-ethyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
PubChem CID157397914
Molecular FormulaC16H21BFNO2
Molecular Weight289.16 g/mol
Exact Mass289.16
IUPAC Name1-ethyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
SMILESCCn1ccc2c(B3OC(C)(C)C(C)(C)O3)cc(F)cc21
InChIInChI=1S/C16H21BFNO2/c1-6-19-8-7-12-13(9-11(18)10-14(12)19)17-20-15(2,3)16(4,5)21-17/h7-10H,6H2,1-5H3
InChIKeyUFFAYZGEVKQDJM-UHFFFAOYSA-N
XLogP3.10
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.16
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The IUPAC name of 1-ethyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (CID 157397914) is 1-ethyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.
What is the SMILES notation for 1-ethyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The canonical SMILES for 1-ethyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is CCn1ccc2c(B3OC(C)(C)C(C)(C)O3)cc(F)cc21.
What is the InChIKey of 1-ethyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The InChIKey is UFFAYZGEVKQDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BFNO2/c1-6-19-8-7-12-13(9-11(18)10-14(12)19)17-20-15(2,3)16(4,5)21-17/h7-10H,6H2,1-5H3.
What are the key properties of 1-ethyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
1-ethyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole has a molecular weight of 289.16 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is sourced from PubChem (CID 157397914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).