tert-butyl 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)indole-1-carboxylate

C18H24BNO4 — CID 178183334

IUPACtert-butyl 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)indole-1-carboxylate
SMILESCC1(C)COB(c2cc3ccccc3n2C(=O)OC(C)(C)C)OC1
InChIInChI=1S/C18H24BNO4/c1-17(2,3)24-16(21)20-14-9-7-6-8-13(14)10-15(20)19-22-11-18(4,5)12-23-19/h6-10H,11-12H2,1-5H3
InChIKeyUCIWAFQEYTYYQB-UHFFFAOYSA-N
MW329.21 g/mol
LogP3.19
Rot. Bonds1

About tert-butyl 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)indole-1-carboxylate

tert-butyl 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)indole-1-carboxylate (PubChem CID 178183334) has the molecular formula C18H24BNO4 and a molecular weight of 329.21 g/mol. Its IUPAC name is tert-butyl 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)indole-1-carboxylate
PubChem CID178183334
Molecular FormulaC18H24BNO4
Molecular Weight329.21 g/mol
Exact Mass329.18
IUPAC Nametert-butyl 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)indole-1-carboxylate
SMILESCC1(C)COB(c2cc3ccccc3n2C(=O)OC(C)(C)C)OC1
InChIInChI=1S/C18H24BNO4/c1-17(2,3)24-16(21)20-14-9-7-6-8-13(14)10-15(20)19-22-11-18(4,5)12-23-19/h6-10H,11-12H2,1-5H3
InChIKeyUCIWAFQEYTYYQB-UHFFFAOYSA-N
XLogP3.19
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.21
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-hydroxyindole-1-carboxylate
CID 59887114
tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate
CID 129353879
tert-butyl 2-propan-2-ylindole-1-carboxylate
CID 71120624
tert-butyl 2-carbamoylindole-1-carboxylate
CID 133057328
tert-butyl 2-prop-2-enylindole-1-carboxylate
CID 71425523
tert-butyl 2-(furan-2-yl)indole-1-carboxylate
CID 71078189
tert-butyl 2-(3-fluorophenyl)indole-1-carboxylate
CID 154706702
chlorooxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]borinic acid
CID 174717062
tert-butyl 6-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)naphthalene-1-carboxylate
CID 122374191
tert-butyl 2-(1-aminopropyl)indole-1-carboxylate
CID 102547967
tert-butyl 3-methyl-2-oxobenzimidazole-1-carboxylate
CID 154029435
tert-butyl N-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 13007804

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)indole-1-carboxylate?
The IUPAC name of tert-butyl 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)indole-1-carboxylate (CID 178183334) is tert-butyl 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)indole-1-carboxylate is CC1(C)COB(c2cc3ccccc3n2C(=O)OC(C)(C)C)OC1.
What is the InChIKey of tert-butyl 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)indole-1-carboxylate?
The InChIKey is UCIWAFQEYTYYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BNO4/c1-17(2,3)24-16(21)20-14-9-7-6-8-13(14)10-15(20)19-22-11-18(4,5)12-23-19/h6-10H,11-12H2,1-5H3.
What are the key properties of tert-butyl 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)indole-1-carboxylate?
tert-butyl 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)indole-1-carboxylate has a molecular weight of 329.21 g/mol, XLogP of 3.19, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)indole-1-carboxylate is sourced from PubChem (CID 178183334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).