1-(piperidin-1-ylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole

C20H29BN2O2 — CID 159493424

IUPAC1-(piperidin-1-ylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
SMILESCC1(C)OB(c2cn(CN3CCCCC3)c3ccccc23)OC1(C)C
InChIInChI=1S/C20H29BN2O2/c1-19(2)20(3,4)25-21(24-19)17-14-23(15-22-12-8-5-9-13-22)18-11-7-6-10-16(17)18/h6-7,10-11,14H,5,8-9,12-13,15H2,1-4H3
InChIKeyGUIPYSKQKYOADS-UHFFFAOYSA-N
MW340.28 g/mol
LogP3.38
Rot. Bonds3

About 1-(piperidin-1-ylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole

1-(piperidin-1-ylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (PubChem CID 159493424) has the molecular formula C20H29BN2O2 and a molecular weight of 340.28 g/mol. Its IUPAC name is 1-(piperidin-1-ylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.

Molecular Properties

Compound Name1-(piperidin-1-ylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
PubChem CID159493424
Molecular FormulaC20H29BN2O2
Molecular Weight340.28 g/mol
Exact Mass340.23
IUPAC Name1-(piperidin-1-ylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
SMILESCC1(C)OB(c2cn(CN3CCCCC3)c3ccccc23)OC1(C)C
InChIInChI=1S/C20H29BN2O2/c1-19(2)20(3,4)25-21(24-19)17-14-23(15-22-12-8-5-9-13-22)18-11-7-6-10-16(17)18/h6-7,10-11,14H,5,8-9,12-13,15H2,1-4H3
InChIKeyGUIPYSKQKYOADS-UHFFFAOYSA-N
XLogP3.38
TPSA26.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.28
LogP ≤ 53.38
H-Bond Donors ≤ 50
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 1-(piperidin-1-ylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The IUPAC name of 1-(piperidin-1-ylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (CID 159493424) is 1-(piperidin-1-ylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.
What is the SMILES notation for 1-(piperidin-1-ylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The canonical SMILES for 1-(piperidin-1-ylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is CC1(C)OB(c2cn(CN3CCCCC3)c3ccccc23)OC1(C)C.
What is the InChIKey of 1-(piperidin-1-ylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The InChIKey is GUIPYSKQKYOADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BN2O2/c1-19(2)20(3,4)25-21(24-19)17-14-23(15-22-12-8-5-9-13-22)18-11-7-6-10-16(17)18/h6-7,10-11,14H,5,8-9,12-13,15H2,1-4H3.
What are the key properties of 1-(piperidin-1-ylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
1-(piperidin-1-ylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole has a molecular weight of 340.28 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(piperidin-1-ylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is sourced from PubChem (CID 159493424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).