methyl 1-(1-chloroethyl)-5-methoxypyrrolo[3,2-b]pyridine-3-carboxylate

C12H13ClN2O3 — CID 134178856

IUPACmethyl 1-(1-chloroethyl)-5-methoxypyrrolo[3,2-b]pyridine-3-carboxylate
SMILESCOC(=O)c1cn(C(C)Cl)c2ccc(OC)nc12
InChIInChI=1S/C12H13ClN2O3/c1-7(13)15-6-8(12(16)18-3)11-9(15)4-5-10(14-11)17-2/h4-7H,1-3H3
InChIKeyLMRMXNWKHXYXCI-UHFFFAOYSA-N
MW268.70 g/mol
LogP2.59
Rot. Bonds3

About methyl 1-(1-chloroethyl)-5-methoxypyrrolo[3,2-b]pyridine-3-carboxylate

methyl 1-(1-chloroethyl)-5-methoxypyrrolo[3,2-b]pyridine-3-carboxylate (PubChem CID 134178856) has the molecular formula C12H13ClN2O3 and a molecular weight of 268.70 g/mol. Its IUPAC name is methyl 1-(1-chloroethyl)-5-methoxypyrrolo[3,2-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1-chloroethyl)-5-methoxypyrrolo[3,2-b]pyridine-3-carboxylate
PubChem CID134178856
Molecular FormulaC12H13ClN2O3
Molecular Weight268.70 g/mol
Exact Mass268.06
IUPAC Namemethyl 1-(1-chloroethyl)-5-methoxypyrrolo[3,2-b]pyridine-3-carboxylate
SMILESCOC(=O)c1cn(C(C)Cl)c2ccc(OC)nc12
InChIInChI=1S/C12H13ClN2O3/c1-7(13)15-6-8(12(16)18-3)11-9(15)4-5-10(14-11)17-2/h4-7H,1-3H3
InChIKeyLMRMXNWKHXYXCI-UHFFFAOYSA-N
XLogP2.59
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(1-chloroethyl)-5-methoxypyrrolo[3,2-b]pyridine-3-carboxylate?
The IUPAC name of methyl 1-(1-chloroethyl)-5-methoxypyrrolo[3,2-b]pyridine-3-carboxylate (CID 134178856) is methyl 1-(1-chloroethyl)-5-methoxypyrrolo[3,2-b]pyridine-3-carboxylate.
What is the SMILES notation for methyl 1-(1-chloroethyl)-5-methoxypyrrolo[3,2-b]pyridine-3-carboxylate?
The canonical SMILES for methyl 1-(1-chloroethyl)-5-methoxypyrrolo[3,2-b]pyridine-3-carboxylate is COC(=O)c1cn(C(C)Cl)c2ccc(OC)nc12.
What is the InChIKey of methyl 1-(1-chloroethyl)-5-methoxypyrrolo[3,2-b]pyridine-3-carboxylate?
The InChIKey is LMRMXNWKHXYXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3/c1-7(13)15-6-8(12(16)18-3)11-9(15)4-5-10(14-11)17-2/h4-7H,1-3H3.
What are the key properties of methyl 1-(1-chloroethyl)-5-methoxypyrrolo[3,2-b]pyridine-3-carboxylate?
methyl 1-(1-chloroethyl)-5-methoxypyrrolo[3,2-b]pyridine-3-carboxylate has a molecular weight of 268.70 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1-chloroethyl)-5-methoxypyrrolo[3,2-b]pyridine-3-carboxylate is sourced from PubChem (CID 134178856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).