5-benzylsulfanyl-7-chloro-1-(oxan-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

C25H30BClN2O3S — CID 169045015

IUPAC5-benzylsulfanyl-7-chloro-1-(oxan-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESCC1(C)OB(c2nn(C3CCCCO3)c3c(Cl)cc(SCc4ccccc4)cc23)OC1(C)C
InChIInChI=1S/C25H30BClN2O3S/c1-24(2)25(3,4)32-26(31-24)23-19-14-18(33-16-17-10-6-5-7-11-17)15-20(27)22(19)29(28-23)21-12-8-9-13-30-21/h5-7,10-11,14-15,21H,8-9,12-13,16H2,1-4H3
InChIKeyWPFVHLLWMHECAJ-UHFFFAOYSA-N
MW484.86 g/mol
LogP5.98
Rot. Bonds5

About 5-benzylsulfanyl-7-chloro-1-(oxan-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

5-benzylsulfanyl-7-chloro-1-(oxan-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (PubChem CID 169045015) has the molecular formula C25H30BClN2O3S and a molecular weight of 484.86 g/mol. Its IUPAC name is 5-benzylsulfanyl-7-chloro-1-(oxan-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.

Molecular Properties

Compound Name5-benzylsulfanyl-7-chloro-1-(oxan-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
PubChem CID169045015
Molecular FormulaC25H30BClN2O3S
Molecular Weight484.86 g/mol
Exact Mass484.18
IUPAC Name5-benzylsulfanyl-7-chloro-1-(oxan-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESCC1(C)OB(c2nn(C3CCCCO3)c3c(Cl)cc(SCc4ccccc4)cc23)OC1(C)C
InChIInChI=1S/C25H30BClN2O3S/c1-24(2)25(3,4)32-26(31-24)23-19-14-18(33-16-17-10-6-5-7-11-17)15-20(27)22(19)29(28-23)21-12-8-9-13-30-21/h5-7,10-11,14-15,21H,8-9,12-13,16H2,1-4H3
InChIKeyWPFVHLLWMHECAJ-UHFFFAOYSA-N
XLogP5.98
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.86
LogP ≤ 55.98
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 5-benzylsulfanyl-7-chloro-1-(oxan-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The IUPAC name of 5-benzylsulfanyl-7-chloro-1-(oxan-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (CID 169045015) is 5-benzylsulfanyl-7-chloro-1-(oxan-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.
What is the SMILES notation for 5-benzylsulfanyl-7-chloro-1-(oxan-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The canonical SMILES for 5-benzylsulfanyl-7-chloro-1-(oxan-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is CC1(C)OB(c2nn(C3CCCCO3)c3c(Cl)cc(SCc4ccccc4)cc23)OC1(C)C.
What is the InChIKey of 5-benzylsulfanyl-7-chloro-1-(oxan-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The InChIKey is WPFVHLLWMHECAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BClN2O3S/c1-24(2)25(3,4)32-26(31-24)23-19-14-18(33-16-17-10-6-5-7-11-17)15-20(27)22(19)29(28-23)21-12-8-9-13-30-21/h5-7,10-11,14-15,21H,8-9,12-13,16H2,1-4H3.
What are the key properties of 5-benzylsulfanyl-7-chloro-1-(oxan-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
5-benzylsulfanyl-7-chloro-1-(oxan-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole has a molecular weight of 484.86 g/mol, XLogP of 5.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfanyl-7-chloro-1-(oxan-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is sourced from PubChem (CID 169045015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).