1-[6-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-5-yl]propyl 4-methylbenzenesulfonate

C29H39BN2O6S — CID 171626712

About 1-[6-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-5-yl]propyl 4-methylbenzenesulfonate

1-[6-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-5-yl]propyl 4-methylbenzenesulfonate (PubChem CID 171626712) has the molecular formula C29H39BN2O6S and a molecular weight of 554.52 g/mol. Its IUPAC name is 1-[6-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-5-yl]propyl 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: 1-[6-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-5-yl]propyl 4-methylbenzenesulfonate
• PubChem CID: 171626712
• Molecular Formula: C29H39BN2O6S
• Molecular Weight: 554.52 g/mol
• Exact Mass: 554.26
• IUPAC Name: 1-[6-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-5-yl]propyl 4-methylbenzenesulfonate
• SMILES: CCC(OS(=O)(=O)c1ccc(C)cc1)c1c(C)cc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C29H39BN2O6S/c1-8-24(36-39(33,34)21-14-12-19(2)13-15-21)26-20(3)17-23-22(18-31-32(23)25-11-9-10-16-35-25)27(26)30-37-28(4,5)29(6,7)38-30/h12-15,17-18,24-25H,8-11,16H2,1-7H3
• InChIKey: ZTAMPCSJFGQVRU-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 88.88 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.52
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-5-yl]propyl 4-methylbenzenesulfonate?

The IUPAC name of 1-[6-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-5-yl]propyl 4-methylbenzenesulfonate (CID 171626712) is 1-[6-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-5-yl]propyl 4-methylbenzenesulfonate.

What is the SMILES notation for 1-[6-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-5-yl]propyl 4-methylbenzenesulfonate?

The canonical SMILES for 1-[6-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-5-yl]propyl 4-methylbenzenesulfonate is CCC(OS(=O)(=O)c1ccc(C)cc1)c1c(C)cc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1.

What is the InChIKey of 1-[6-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-5-yl]propyl 4-methylbenzenesulfonate?

The InChIKey is ZTAMPCSJFGQVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39BN2O6S/c1-8-24(36-39(33,34)21-14-12-19(2)13-15-21)26-20(3)17-23-22(18-31-32(23)25-11-9-10-16-35-25)27(26)30-37-28(4,5)29(6,7)38-30/h12-15,17-18,24-25H,8-11,16H2,1-7H3.

What are the key properties of 1-[6-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-5-yl]propyl 4-methylbenzenesulfonate?

1-[6-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-5-yl]propyl 4-methylbenzenesulfonate has a molecular weight of 554.52 g/mol, XLogP of 5.51, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-5-yl]propyl 4-methylbenzenesulfonate is sourced from PubChem (CID 171626712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).