ethyl 1-iodosulfanyl-6-methyl-7-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridine-2-carboxylate

C17H22BIN2O5S — CID 155714527

IUPACethyl 1-iodosulfanyl-6-methyl-7-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc2c(B3OC(C)(C)C(C)(C)O3)cn(C)c(=O)c2n1SI
InChIInChI=1S/C17H22BIN2O5S/c1-7-24-15(23)12-8-10-11(18-25-16(2,3)17(4,5)26-18)9-20(6)14(22)13(10)21(12)27-19/h8-9H,7H2,1-6H3
InChIKeyVJCBZORDQYMKEH-UHFFFAOYSA-N
MW504.16 g/mol
LogP2.66
Rot. Bonds4

About ethyl 1-iodosulfanyl-6-methyl-7-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridine-2-carboxylate

ethyl 1-iodosulfanyl-6-methyl-7-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridine-2-carboxylate (PubChem CID 155714527) has the molecular formula C17H22BIN2O5S and a molecular weight of 504.16 g/mol. Its IUPAC name is ethyl 1-iodosulfanyl-6-methyl-7-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-iodosulfanyl-6-methyl-7-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridine-2-carboxylate
PubChem CID155714527
Molecular FormulaC17H22BIN2O5S
Molecular Weight504.16 g/mol
Exact Mass504.04
IUPAC Nameethyl 1-iodosulfanyl-6-methyl-7-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc2c(B3OC(C)(C)C(C)(C)O3)cn(C)c(=O)c2n1SI
InChIInChI=1S/C17H22BIN2O5S/c1-7-24-15(23)12-8-10-11(18-25-16(2,3)17(4,5)26-18)9-20(6)14(22)13(10)21(12)27-19/h8-9H,7H2,1-6H3
InChIKeyVJCBZORDQYMKEH-UHFFFAOYSA-N
XLogP2.66
TPSA71.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.16
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 1-iodosulfanyl-6-methyl-7-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-iodosulfanyl-6-methyl-7-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridine-2-carboxylate?
The IUPAC name of ethyl 1-iodosulfanyl-6-methyl-7-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridine-2-carboxylate (CID 155714527) is ethyl 1-iodosulfanyl-6-methyl-7-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 1-iodosulfanyl-6-methyl-7-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridine-2-carboxylate?
The canonical SMILES for ethyl 1-iodosulfanyl-6-methyl-7-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridine-2-carboxylate is CCOC(=O)c1cc2c(B3OC(C)(C)C(C)(C)O3)cn(C)c(=O)c2n1SI.
What is the InChIKey of ethyl 1-iodosulfanyl-6-methyl-7-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridine-2-carboxylate?
The InChIKey is VJCBZORDQYMKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BIN2O5S/c1-7-24-15(23)12-8-10-11(18-25-16(2,3)17(4,5)26-18)9-20(6)14(22)13(10)21(12)27-19/h8-9H,7H2,1-6H3.
What are the key properties of ethyl 1-iodosulfanyl-6-methyl-7-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridine-2-carboxylate?
ethyl 1-iodosulfanyl-6-methyl-7-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridine-2-carboxylate has a molecular weight of 504.16 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-iodosulfanyl-6-methyl-7-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridine-2-carboxylate is sourced from PubChem (CID 155714527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).