[6-methyl-7-oxo-4-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite

C16H22BIN2O3S — CID 171083418

IUPAC[6-methyl-7-oxo-4-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite
SMILESCC(C)C1(C)OB(c2cn(C)c(=O)c3c2ccn3SI)OC1(C)C
InChIInChI=1S/C16H22BIN2O3S/c1-10(2)16(5)15(3,4)22-17(23-16)12-9-19(6)14(21)13-11(12)7-8-20(13)24-18/h7-10H,1-6H3
InChIKeyLDQRNUFCMGJNMX-UHFFFAOYSA-N
MW460.15 g/mol
LogP3.12
Rot. Bonds3

About [6-methyl-7-oxo-4-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite

[6-methyl-7-oxo-4-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite (PubChem CID 171083418) has the molecular formula C16H22BIN2O3S and a molecular weight of 460.15 g/mol. Its IUPAC name is [6-methyl-7-oxo-4-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite.

Molecular Properties

Compound Name[6-methyl-7-oxo-4-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite
PubChem CID171083418
Molecular FormulaC16H22BIN2O3S
Molecular Weight460.15 g/mol
Exact Mass460.05
IUPAC Name[6-methyl-7-oxo-4-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite
SMILESCC(C)C1(C)OB(c2cn(C)c(=O)c3c2ccn3SI)OC1(C)C
InChIInChI=1S/C16H22BIN2O3S/c1-10(2)16(5)15(3,4)22-17(23-16)12-9-19(6)14(21)13-11(12)7-8-20(13)24-18/h7-10H,1-6H3
InChIKeyLDQRNUFCMGJNMX-UHFFFAOYSA-N
XLogP3.12
TPSA45.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.15
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-methyl-7-oxo-4-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite?
The IUPAC name of [6-methyl-7-oxo-4-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite (CID 171083418) is [6-methyl-7-oxo-4-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite.
What is the SMILES notation for [6-methyl-7-oxo-4-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite?
The canonical SMILES for [6-methyl-7-oxo-4-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite is CC(C)C1(C)OB(c2cn(C)c(=O)c3c2ccn3SI)OC1(C)C.
What is the InChIKey of [6-methyl-7-oxo-4-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite?
The InChIKey is LDQRNUFCMGJNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BIN2O3S/c1-10(2)16(5)15(3,4)22-17(23-16)12-9-19(6)14(21)13-11(12)7-8-20(13)24-18/h7-10H,1-6H3.
What are the key properties of [6-methyl-7-oxo-4-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite?
[6-methyl-7-oxo-4-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite has a molecular weight of 460.15 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methyl-7-oxo-4-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite is sourced from PubChem (CID 171083418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).