tert-butyl 3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate

C20H28BNO4 — CID 67148908

IUPACtert-butyl 3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
SMILESCc1c(B2OC(C)(C)C(C)(C)O2)n(C(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C20H28BNO4/c1-13-14-11-9-10-12-15(14)22(17(23)24-18(2,3)4)16(13)21-25-19(5,6)20(7,8)26-21/h9-12H,1-8H3
InChIKeyXYUZBXNCRMPFHN-UHFFFAOYSA-N
MW357.26 g/mol
LogP4.03
Rot. Bonds1

About tert-butyl 3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate

tert-butyl 3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate (PubChem CID 67148908) has the molecular formula C20H28BNO4 and a molecular weight of 357.26 g/mol. Its IUPAC name is tert-butyl 3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
PubChem CID67148908
Molecular FormulaC20H28BNO4
Molecular Weight357.26 g/mol
Exact Mass357.21
IUPAC Nametert-butyl 3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
SMILESCc1c(B2OC(C)(C)C(C)(C)O2)n(C(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C20H28BNO4/c1-13-14-11-9-10-12-15(14)22(17(23)24-18(2,3)4)16(13)21-25-19(5,6)20(7,8)26-21/h9-12H,1-8H3
InChIKeyXYUZBXNCRMPFHN-UHFFFAOYSA-N
XLogP4.03
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.26
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 tert-butyl 3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate?
The IUPAC name of tert-butyl 3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate (CID 67148908) is tert-butyl 3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate is Cc1c(B2OC(C)(C)C(C)(C)O2)n(C(=O)OC(C)(C)C)c2ccccc12.
What is the InChIKey of tert-butyl 3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate?
The InChIKey is XYUZBXNCRMPFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BNO4/c1-13-14-11-9-10-12-15(14)22(17(23)24-18(2,3)4)16(13)21-25-19(5,6)20(7,8)26-21/h9-12H,1-8H3.
What are the key properties of tert-butyl 3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate?
tert-butyl 3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate has a molecular weight of 357.26 g/mol, XLogP of 4.03, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate is sourced from PubChem (CID 67148908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).