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

C15H20BNO2 — CID 23058003

IUPAC1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
SMILESCn1cc(B2OC(C)(C)C(C)(C)O2)c2ccccc21
InChIInChI=1S/C15H20BNO2/c1-14(2)15(3,4)19-16(18-14)12-10-17(5)13-9-7-6-8-11(12)13/h6-10H,1-5H3
InChIKeyMCCCOWZSGBKRCG-UHFFFAOYSA-N
MW257.14 g/mol
LogP2.48
Rot. Bonds1

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

1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (PubChem CID 23058003) has the molecular formula C15H20BNO2 and a molecular weight of 257.14 g/mol. Its IUPAC name is 1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.

Molecular Properties

Compound Name1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
PubChem CID23058003
Molecular FormulaC15H20BNO2
Molecular Weight257.14 g/mol
Exact Mass257.16
IUPAC Name1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
SMILESCn1cc(B2OC(C)(C)C(C)(C)O2)c2ccccc21
InChIInChI=1S/C15H20BNO2/c1-14(2)15(3,4)19-16(18-14)12-10-17(5)13-9-7-6-8-11(12)13/h6-10H,1-5H3
InChIKeyMCCCOWZSGBKRCG-UHFFFAOYSA-N
XLogP2.48
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.14
LogP ≤ 52.48
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-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The IUPAC name of 1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (CID 23058003) is 1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.
What is the SMILES notation for 1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The canonical SMILES for 1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is Cn1cc(B2OC(C)(C)C(C)(C)O2)c2ccccc21.
What is the InChIKey of 1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The InChIKey is MCCCOWZSGBKRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BNO2/c1-14(2)15(3,4)19-16(18-14)12-10-17(5)13-9-7-6-8-11(12)13/h6-10H,1-5H3.
What are the key properties of 1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole has a molecular weight of 257.14 g/mol, XLogP of 2.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is sourced from PubChem (CID 23058003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).