2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]acetamide

C16H21BN2O3 — CID 66791461

IUPAC2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]acetamide
SMILESCC1(C)OB(c2ccc3c(ccn3CC(N)=O)c2)OC1(C)C
InChIInChI=1S/C16H21BN2O3/c1-15(2)16(3,4)22-17(21-15)12-5-6-13-11(9-12)7-8-19(13)10-14(18)20/h5-9H,10H2,1-4H3,(H2,18,20)
InChIKeyLRSSYXSVTBLXHO-UHFFFAOYSA-N
MW300.17 g/mol
LogP1.43
Rot. Bonds3

About 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]acetamide

2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]acetamide (PubChem CID 66791461) has the molecular formula C16H21BN2O3 and a molecular weight of 300.17 g/mol. Its IUPAC name is 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]acetamide.

Molecular Properties

Compound Name2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]acetamide
PubChem CID66791461
Molecular FormulaC16H21BN2O3
Molecular Weight300.17 g/mol
Exact Mass300.16
IUPAC Name2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]acetamide
SMILESCC1(C)OB(c2ccc3c(ccn3CC(N)=O)c2)OC1(C)C
InChIInChI=1S/C16H21BN2O3/c1-15(2)16(3,4)22-17(21-15)12-5-6-13-11(9-12)7-8-19(13)10-14(18)20/h5-9H,10H2,1-4H3,(H2,18,20)
InChIKeyLRSSYXSVTBLXHO-UHFFFAOYSA-N
XLogP1.43
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.17
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]acetamide?
The IUPAC name of 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]acetamide (CID 66791461) is 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]acetamide.
What is the SMILES notation for 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]acetamide?
The canonical SMILES for 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]acetamide is CC1(C)OB(c2ccc3c(ccn3CC(N)=O)c2)OC1(C)C.
What is the InChIKey of 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]acetamide?
The InChIKey is LRSSYXSVTBLXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BN2O3/c1-15(2)16(3,4)22-17(21-15)12-5-6-13-11(9-12)7-8-19(13)10-14(18)20/h5-9H,10H2,1-4H3,(H2,18,20).
What are the key properties of 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]acetamide?
2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]acetamide has a molecular weight of 300.17 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]acetamide is sourced from PubChem (CID 66791461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).