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

C18H26BNO2 — CID 162788121

IUPAC1-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
SMILESCCCCn1ccc2c(B3OC(C)(C)C(C)(C)O3)cccc21
InChIInChI=1S/C18H26BNO2/c1-6-7-12-20-13-11-14-15(9-8-10-16(14)20)19-21-17(2,3)18(4,5)22-19/h8-11,13H,6-7,12H2,1-5H3
InChIKeyBMBHUTWUHGBORY-UHFFFAOYSA-N
MW299.22 g/mol
LogP3.74
Rot. Bonds4

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

1-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (PubChem CID 162788121) has the molecular formula C18H26BNO2 and a molecular weight of 299.22 g/mol. Its IUPAC name is 1-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.

Molecular Properties

Compound Name1-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
PubChem CID162788121
Molecular FormulaC18H26BNO2
Molecular Weight299.22 g/mol
Exact Mass299.21
IUPAC Name1-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
SMILESCCCCn1ccc2c(B3OC(C)(C)C(C)(C)O3)cccc21
InChIInChI=1S/C18H26BNO2/c1-6-7-12-20-13-11-14-15(9-8-10-16(14)20)19-21-17(2,3)18(4,5)22-19/h8-11,13H,6-7,12H2,1-5H3
InChIKeyBMBHUTWUHGBORY-UHFFFAOYSA-N
XLogP3.74
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.22
LogP ≤ 53.74
H-Bond Donors ≤ 50
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 1-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The IUPAC name of 1-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (CID 162788121) is 1-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.
What is the SMILES notation for 1-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The canonical SMILES for 1-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is CCCCn1ccc2c(B3OC(C)(C)C(C)(C)O3)cccc21.
What is the InChIKey of 1-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The InChIKey is BMBHUTWUHGBORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BNO2/c1-6-7-12-20-13-11-14-15(9-8-10-16(14)20)19-21-17(2,3)18(4,5)22-19/h8-11,13H,6-7,12H2,1-5H3.
What are the key properties of 1-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
1-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole has a molecular weight of 299.22 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is sourced from PubChem (CID 162788121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).