1-methyl-3-[2-(4-methylpiperazin-1-yl)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

C21H33BN4O2 — CID 141489393

IUPAC1-methyl-3-[2-(4-methylpiperazin-1-yl)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESCN1CCN(CCc2nn(C)c3cc(B4OC(C)(C)C(C)(C)O4)ccc23)CC1
InChIInChI=1S/C21H33BN4O2/c1-20(2)21(3,4)28-22(27-20)16-7-8-17-18(23-25(6)19(17)15-16)9-10-26-13-11-24(5)12-14-26/h7-8,15H,9-14H2,1-6H3
InChIKeyPCLWWWXVZHIHIR-UHFFFAOYSA-N
MW384.33 g/mol
LogP1.66
Rot. Bonds4

About 1-methyl-3-[2-(4-methylpiperazin-1-yl)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

1-methyl-3-[2-(4-methylpiperazin-1-yl)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (PubChem CID 141489393) has the molecular formula C21H33BN4O2 and a molecular weight of 384.33 g/mol. Its IUPAC name is 1-methyl-3-[2-(4-methylpiperazin-1-yl)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.

Molecular Properties

Compound Name1-methyl-3-[2-(4-methylpiperazin-1-yl)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
PubChem CID141489393
Molecular FormulaC21H33BN4O2
Molecular Weight384.33 g/mol
Exact Mass384.27
IUPAC Name1-methyl-3-[2-(4-methylpiperazin-1-yl)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESCN1CCN(CCc2nn(C)c3cc(B4OC(C)(C)C(C)(C)O4)ccc23)CC1
InChIInChI=1S/C21H33BN4O2/c1-20(2)21(3,4)28-22(27-20)16-7-8-17-18(23-25(6)19(17)15-16)9-10-26-13-11-24(5)12-14-26/h7-8,15H,9-14H2,1-6H3
InChIKeyPCLWWWXVZHIHIR-UHFFFAOYSA-N
XLogP1.66
TPSA42.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.33
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[2-(4-methylpiperazin-1-yl)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The IUPAC name of 1-methyl-3-[2-(4-methylpiperazin-1-yl)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (CID 141489393) is 1-methyl-3-[2-(4-methylpiperazin-1-yl)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.
What is the SMILES notation for 1-methyl-3-[2-(4-methylpiperazin-1-yl)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The canonical SMILES for 1-methyl-3-[2-(4-methylpiperazin-1-yl)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is CN1CCN(CCc2nn(C)c3cc(B4OC(C)(C)C(C)(C)O4)ccc23)CC1.
What is the InChIKey of 1-methyl-3-[2-(4-methylpiperazin-1-yl)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The InChIKey is PCLWWWXVZHIHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33BN4O2/c1-20(2)21(3,4)28-22(27-20)16-7-8-17-18(23-25(6)19(17)15-16)9-10-26-13-11-24(5)12-14-26/h7-8,15H,9-14H2,1-6H3.
What are the key properties of 1-methyl-3-[2-(4-methylpiperazin-1-yl)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
1-methyl-3-[2-(4-methylpiperazin-1-yl)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole has a molecular weight of 384.33 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-(4-methylpiperazin-1-yl)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is sourced from PubChem (CID 141489393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).