6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3a,4-dihydro-1H-indole

C14H20BNO2 — CID 174120155

IUPAC6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3a,4-dihydro-1H-indole
SMILESCC1(C)OB(C2=CCC3C=CNC3=C2)OC1(C)C
InChIInChI=1S/C14H20BNO2/c1-13(2)14(3,4)18-15(17-13)11-6-5-10-7-8-16-12(10)9-11/h6-10,16H,5H2,1-4H3
InChIKeyMFBCDJABZVOHJD-UHFFFAOYSA-N
MW245.13 g/mol
LogP2.56
Rot. Bonds1

About 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3a,4-dihydro-1H-indole

6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3a,4-dihydro-1H-indole (PubChem CID 174120155) has the molecular formula C14H20BNO2 and a molecular weight of 245.13 g/mol. Its IUPAC name is 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3a,4-dihydro-1H-indole.

Molecular Properties

Compound Name6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3a,4-dihydro-1H-indole
PubChem CID174120155
Molecular FormulaC14H20BNO2
Molecular Weight245.13 g/mol
Exact Mass245.16
IUPAC Name6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3a,4-dihydro-1H-indole
SMILESCC1(C)OB(C2=CCC3C=CNC3=C2)OC1(C)C
InChIInChI=1S/C14H20BNO2/c1-13(2)14(3,4)18-15(17-13)11-6-5-10-7-8-16-12(10)9-11/h6-10,16H,5H2,1-4H3
InChIKeyMFBCDJABZVOHJD-UHFFFAOYSA-N
XLogP2.56
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.13
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3a,4-dihydro-1H-indole?
The IUPAC name of 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3a,4-dihydro-1H-indole (CID 174120155) is 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3a,4-dihydro-1H-indole.
What is the SMILES notation for 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3a,4-dihydro-1H-indole?
The canonical SMILES for 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3a,4-dihydro-1H-indole is CC1(C)OB(C2=CCC3C=CNC3=C2)OC1(C)C.
What is the InChIKey of 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3a,4-dihydro-1H-indole?
The InChIKey is MFBCDJABZVOHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BNO2/c1-13(2)14(3,4)18-15(17-13)11-6-5-10-7-8-16-12(10)9-11/h6-10,16H,5H2,1-4H3.
What are the key properties of 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3a,4-dihydro-1H-indole?
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3a,4-dihydro-1H-indole has a molecular weight of 245.13 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3a,4-dihydro-1H-indole is sourced from PubChem (CID 174120155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).