1-[4-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]-2,3-dihydroindole

C19H27BFNO2 — CID 171110131

IUPAC1-[4-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]-2,3-dihydroindole
SMILESCC(C)(C=C(F)B1OC(C)(C)C(C)(C)O1)N1CCc2ccccc21
InChIInChI=1S/C19H27BFNO2/c1-17(2,22-12-11-14-9-7-8-10-15(14)22)13-16(21)20-23-18(3,4)19(5,6)24-20/h7-10,13H,11-12H2,1-6H3
InChIKeyLZYMEOPSRNPYIP-UHFFFAOYSA-N
MW331.24 g/mol
LogP4.31
Rot. Bonds3

About 1-[4-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]-2,3-dihydroindole

1-[4-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]-2,3-dihydroindole (PubChem CID 171110131) has the molecular formula C19H27BFNO2 and a molecular weight of 331.24 g/mol. Its IUPAC name is 1-[4-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]-2,3-dihydroindole.

Molecular Properties

Compound Name1-[4-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]-2,3-dihydroindole
PubChem CID171110131
Molecular FormulaC19H27BFNO2
Molecular Weight331.24 g/mol
Exact Mass331.21
IUPAC Name1-[4-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]-2,3-dihydroindole
SMILESCC(C)(C=C(F)B1OC(C)(C)C(C)(C)O1)N1CCc2ccccc21
InChIInChI=1S/C19H27BFNO2/c1-17(2,22-12-11-14-9-7-8-10-15(14)22)13-16(21)20-23-18(3,4)19(5,6)24-20/h7-10,13H,11-12H2,1-6H3
InChIKeyLZYMEOPSRNPYIP-UHFFFAOYSA-N
XLogP4.31
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 54.31
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

2-(2,3-dihydroindol-1-yl)-2-methylpropanal
CID 130948019
2-[4-(4-chlorophenyl)-1-fluoro-3,3-dimethylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110451
2-[2-(2-bromophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111269
1-(2-fluorophenyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3,5-dimethylpyrazole
CID 171110305
2-[1-fluoro-3-methyl-3-(4-methylphenyl)sulfonylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110119
5-(3,4-dihydro-2H-quinolin-1-yl)-3,5-dimethylhexan-3-ol
CID 139217240
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoic acid
CID 171111325
1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2,3-dihydroindole
CID 154074412
2-[1-fluoro-3-methyl-3-(oxan-4-yl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110458
1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroquinolin-2-one
CID 89445245
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 171109752
2-(2,3-dihydroindol-1-yl)-2-pyridin-3-ylpropanal
CID 118292696

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]-2,3-dihydroindole?
The IUPAC name of 1-[4-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]-2,3-dihydroindole (CID 171110131) is 1-[4-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]-2,3-dihydroindole.
What is the SMILES notation for 1-[4-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]-2,3-dihydroindole?
The canonical SMILES for 1-[4-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]-2,3-dihydroindole is CC(C)(C=C(F)B1OC(C)(C)C(C)(C)O1)N1CCc2ccccc21.
What is the InChIKey of 1-[4-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]-2,3-dihydroindole?
The InChIKey is LZYMEOPSRNPYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BFNO2/c1-17(2,22-12-11-14-9-7-8-10-15(14)22)13-16(21)20-23-18(3,4)19(5,6)24-20/h7-10,13H,11-12H2,1-6H3.
What are the key properties of 1-[4-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]-2,3-dihydroindole?
1-[4-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]-2,3-dihydroindole has a molecular weight of 331.24 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]-2,3-dihydroindole is sourced from PubChem (CID 171110131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).