methyl 6-cyclopropyl-1-iodosulfanylpyrrolo[3,2-b]pyridine-2-carboxylate

C12H11IN2O2S — CID 153344046

IUPACmethyl 6-cyclopropyl-1-iodosulfanylpyrrolo[3,2-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2ncc(C3CC3)cc2n1SI
InChIInChI=1S/C12H11IN2O2S/c1-17-12(16)11-5-9-10(15(11)18-13)4-8(6-14-9)7-2-3-7/h4-7H,2-3H2,1H3
InChIKeySEVCFODABWBPMH-UHFFFAOYSA-N
MW374.20 g/mol
LogP3.55
Rot. Bonds3

About methyl 6-cyclopropyl-1-iodosulfanylpyrrolo[3,2-b]pyridine-2-carboxylate

methyl 6-cyclopropyl-1-iodosulfanylpyrrolo[3,2-b]pyridine-2-carboxylate (PubChem CID 153344046) has the molecular formula C12H11IN2O2S and a molecular weight of 374.20 g/mol. Its IUPAC name is methyl 6-cyclopropyl-1-iodosulfanylpyrrolo[3,2-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-cyclopropyl-1-iodosulfanylpyrrolo[3,2-b]pyridine-2-carboxylate
PubChem CID153344046
Molecular FormulaC12H11IN2O2S
Molecular Weight374.20 g/mol
Exact Mass373.96
IUPAC Namemethyl 6-cyclopropyl-1-iodosulfanylpyrrolo[3,2-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2ncc(C3CC3)cc2n1SI
InChIInChI=1S/C12H11IN2O2S/c1-17-12(16)11-5-9-10(15(11)18-13)4-8(6-14-9)7-2-3-7/h4-7H,2-3H2,1H3
InChIKeySEVCFODABWBPMH-UHFFFAOYSA-N
XLogP3.55
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.20
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-cyclopropyl-1-iodosulfanylpyrrolo[3,2-b]pyridine-2-carboxylate?
The IUPAC name of methyl 6-cyclopropyl-1-iodosulfanylpyrrolo[3,2-b]pyridine-2-carboxylate (CID 153344046) is methyl 6-cyclopropyl-1-iodosulfanylpyrrolo[3,2-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-cyclopropyl-1-iodosulfanylpyrrolo[3,2-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-cyclopropyl-1-iodosulfanylpyrrolo[3,2-b]pyridine-2-carboxylate is COC(=O)c1cc2ncc(C3CC3)cc2n1SI.
What is the InChIKey of methyl 6-cyclopropyl-1-iodosulfanylpyrrolo[3,2-b]pyridine-2-carboxylate?
The InChIKey is SEVCFODABWBPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11IN2O2S/c1-17-12(16)11-5-9-10(15(11)18-13)4-8(6-14-9)7-2-3-7/h4-7H,2-3H2,1H3.
What are the key properties of methyl 6-cyclopropyl-1-iodosulfanylpyrrolo[3,2-b]pyridine-2-carboxylate?
methyl 6-cyclopropyl-1-iodosulfanylpyrrolo[3,2-b]pyridine-2-carboxylate has a molecular weight of 374.20 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-cyclopropyl-1-iodosulfanylpyrrolo[3,2-b]pyridine-2-carboxylate is sourced from PubChem (CID 153344046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).