1-(3-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole

C20H21BFNO2 — CID 141395820

IUPAC1-(3-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
SMILESCC1(C)OB(c2ccc3c(ccn3-c3cccc(F)c3)c2)OC1(C)C
InChIInChI=1S/C20H21BFNO2/c1-19(2)20(3,4)25-21(24-19)15-8-9-18-14(12-15)10-11-23(18)17-7-5-6-16(22)13-17/h5-13H,1-4H3
InChIKeyQVEVPZZQNMCWAF-UHFFFAOYSA-N
MW337.20 g/mol
LogP4.07
Rot. Bonds2

About 1-(3-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole

1-(3-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (PubChem CID 141395820) has the molecular formula C20H21BFNO2 and a molecular weight of 337.20 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.

Molecular Properties

Compound Name1-(3-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
PubChem CID141395820
Molecular FormulaC20H21BFNO2
Molecular Weight337.20 g/mol
Exact Mass337.16
IUPAC Name1-(3-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
SMILESCC1(C)OB(c2ccc3c(ccn3-c3cccc(F)c3)c2)OC1(C)C
InChIInChI=1S/C20H21BFNO2/c1-19(2)20(3,4)25-21(24-19)15-8-9-18-14(12-15)10-11-23(18)17-7-5-6-16(22)13-17/h5-13H,1-4H3
InChIKeyQVEVPZZQNMCWAF-UHFFFAOYSA-N
XLogP4.07
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.20
LogP ≤ 54.07
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

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CID 11781
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1-(4-Fluoro-phenyl)-3-{4-[4-(4-fluoro-phenyl)-piperidin-1-yl]-butyl}-1H-indole
CID 10049124
1-(4-Fluoro-phenyl)-3-[4-(4-phenyl-piperidin-1-yl)-butyl]-1H-indole
CID 10342427
5-Fluoro-1-(4-fluoro-phenyl)-3-(1-methyl-1,2,3,6-tetrahydro-pyridin-4-yl)-1H-indole
CID 15006441
1-Benzyl-3-(2-nitro-vinyl)-1H-indole
CID 826461
1-methyl-3-(2-nitro-1-phenylethyl)-1H-indole
CID 4168947
N,N-Dimethyl-1H-indole-1-propylamine
CID 88721
1-Benzylindole
CID 96913
1,3-Dimethylindole
CID 70130

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The IUPAC name of 1-(3-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (CID 141395820) is 1-(3-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.
What is the SMILES notation for 1-(3-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The canonical SMILES for 1-(3-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is CC1(C)OB(c2ccc3c(ccn3-c3cccc(F)c3)c2)OC1(C)C.
What is the InChIKey of 1-(3-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The InChIKey is QVEVPZZQNMCWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BFNO2/c1-19(2)20(3,4)25-21(24-19)15-8-9-18-14(12-15)10-11-23(18)17-7-5-6-16(22)13-17/h5-13H,1-4H3.
What are the key properties of 1-(3-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
1-(3-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole has a molecular weight of 337.20 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is sourced from PubChem (CID 141395820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).