tert-butyl 2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2,3-dihydroindole-1-carboxylate

C21H29BFNO4 — CID 171110490

IUPACtert-butyl 2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1c2ccccc2CC1C=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C21H29BFNO4/c1-19(2,3)26-18(25)24-15(12-14-10-8-9-11-16(14)24)13-17(23)22-27-20(4,5)21(6,7)28-22/h8-11,13,15H,12H2,1-7H3
InChIKeyAEIFAMWXMKZDKE-UHFFFAOYSA-N
MW389.28 g/mol
LogP4.84
Rot. Bonds2

About tert-butyl 2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2,3-dihydroindole-1-carboxylate

tert-butyl 2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2,3-dihydroindole-1-carboxylate (PubChem CID 171110490) has the molecular formula C21H29BFNO4 and a molecular weight of 389.28 g/mol. Its IUPAC name is tert-butyl 2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2,3-dihydroindole-1-carboxylate
PubChem CID171110490
Molecular FormulaC21H29BFNO4
Molecular Weight389.28 g/mol
Exact Mass389.22
IUPAC Nametert-butyl 2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1c2ccccc2CC1C=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C21H29BFNO4/c1-19(2,3)26-18(25)24-15(12-14-10-8-9-11-16(14)24)13-17(23)22-27-20(4,5)21(6,7)28-22/h8-11,13,15H,12H2,1-7H3
InChIKeyAEIFAMWXMKZDKE-UHFFFAOYSA-N
XLogP4.84
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.28
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2,3-dihydro-1H-indole-1-carboxylate
CID 690083
tert-Butyl indoline-1-carboxylate
CID 3663954
Ethyl 2-methyl-1-indolinecarboxylate
CID 2970426
tert-butyl 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-indole-1-carboxylate
CID 18451469
1-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-indole
CID 24229591
tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-indole-1-carboxylate
CID 59418722
1-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-YL)indolin-2-one
CID 71743277
1-methyl-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-indol-2-one
CID 71743278
Tert-butyl 6-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroquinoline-1-carboxylate
CID 74788440
1-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indoline
CID 133062570
SC-54750
CID 43550116
tert-butyl (3aS,8bR)-8b-fluoro-4-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate
CID 146293160

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2,3-dihydroindole-1-carboxylate (CID 171110490) is tert-butyl 2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2,3-dihydroindole-1-carboxylate is CC(C)(C)OC(=O)N1c2ccccc2CC1C=C(F)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of tert-butyl 2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2,3-dihydroindole-1-carboxylate?
The InChIKey is AEIFAMWXMKZDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BFNO4/c1-19(2,3)26-18(25)24-15(12-14-10-8-9-11-16(14)24)13-17(23)22-27-20(4,5)21(6,7)28-22/h8-11,13,15H,12H2,1-7H3.
What are the key properties of tert-butyl 2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2,3-dihydroindole-1-carboxylate?
tert-butyl 2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2,3-dihydroindole-1-carboxylate has a molecular weight of 389.28 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 171110490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).