3-[1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]-1H-indol-4-ol

C19H23BFNO3 — CID 171110063

IUPAC3-[1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]-1H-indol-4-ol
SMILESCC1(C)OB(C(F)=CC2(c3c[nH]c4cccc(O)c34)CC2)OC1(C)C
InChIInChI=1S/C19H23BFNO3/c1-17(2)18(3,4)25-20(24-17)15(21)10-19(8-9-19)12-11-22-13-6-5-7-14(23)16(12)13/h5-7,10-11,22-23H,8-9H2,1-4H3
InChIKeyUEMRTIMPLRDESS-UHFFFAOYSA-N
MW343.21 g/mol
LogP4.39
Rot. Bonds3

About 3-[1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]-1H-indol-4-ol

3-[1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]-1H-indol-4-ol (PubChem CID 171110063) has the molecular formula C19H23BFNO3 and a molecular weight of 343.21 g/mol. Its IUPAC name is 3-[1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]-1H-indol-4-ol.

Molecular Properties

Compound Name3-[1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]-1H-indol-4-ol
PubChem CID171110063
Molecular FormulaC19H23BFNO3
Molecular Weight343.21 g/mol
Exact Mass343.18
IUPAC Name3-[1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]-1H-indol-4-ol
SMILESCC1(C)OB(C(F)=CC2(c3c[nH]c4cccc(O)c34)CC2)OC1(C)C
InChIInChI=1S/C19H23BFNO3/c1-17(2)18(3,4)25-20(24-17)15(21)10-19(8-9-19)12-11-22-13-6-5-7-14(23)16(12)13/h5-7,10-11,22-23H,8-9H2,1-4H3
InChIKeyUEMRTIMPLRDESS-UHFFFAOYSA-N
XLogP4.39
TPSA54.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.21
LogP ≤ 54.39
H-Bond Donors ≤ 52
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 3-[1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]-1H-indol-4-ol?
The IUPAC name of 3-[1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]-1H-indol-4-ol (CID 171110063) is 3-[1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]-1H-indol-4-ol.
What is the SMILES notation for 3-[1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]-1H-indol-4-ol?
The canonical SMILES for 3-[1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]-1H-indol-4-ol is CC1(C)OB(C(F)=CC2(c3c[nH]c4cccc(O)c34)CC2)OC1(C)C.
What is the InChIKey of 3-[1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]-1H-indol-4-ol?
The InChIKey is UEMRTIMPLRDESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BFNO3/c1-17(2)18(3,4)25-20(24-17)15(21)10-19(8-9-19)12-11-22-13-6-5-7-14(23)16(12)13/h5-7,10-11,22-23H,8-9H2,1-4H3.
What are the key properties of 3-[1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]-1H-indol-4-ol?
3-[1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]-1H-indol-4-ol has a molecular weight of 343.21 g/mol, XLogP of 4.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]-1H-indol-4-ol is sourced from PubChem (CID 171110063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).