methyl 3-bromo-2-(bromomethyl)-4-chloropyrrolo[2,3-b]pyridine-1-carboxylate

C10H7Br2ClN2O2 — CID 24905504

IUPACmethyl 3-bromo-2-(bromomethyl)-4-chloropyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCOC(=O)n1c(CBr)c(Br)c2c(Cl)ccnc21
InChIInChI=1S/C10H7Br2ClN2O2/c1-17-10(16)15-6(4-11)8(12)7-5(13)2-3-14-9(7)15/h2-3H,4H2,1H3
InChIKeyPDTSUZQGAPEFIE-UHFFFAOYSA-N
MW382.44 g/mol
LogP3.96
Rot. Bonds1

About methyl 3-bromo-2-(bromomethyl)-4-chloropyrrolo[2,3-b]pyridine-1-carboxylate

methyl 3-bromo-2-(bromomethyl)-4-chloropyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 24905504) has the molecular formula C10H7Br2ClN2O2 and a molecular weight of 382.44 g/mol. Its IUPAC name is methyl 3-bromo-2-(bromomethyl)-4-chloropyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromo-2-(bromomethyl)-4-chloropyrrolo[2,3-b]pyridine-1-carboxylate
PubChem CID24905504
Molecular FormulaC10H7Br2ClN2O2
Molecular Weight382.44 g/mol
Exact Mass379.86
IUPAC Namemethyl 3-bromo-2-(bromomethyl)-4-chloropyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCOC(=O)n1c(CBr)c(Br)c2c(Cl)ccnc21
InChIInChI=1S/C10H7Br2ClN2O2/c1-17-10(16)15-6(4-11)8(12)7-5(13)2-3-14-9(7)15/h2-3H,4H2,1H3
InChIKeyPDTSUZQGAPEFIE-UHFFFAOYSA-N
XLogP3.96
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-bromo-2-(bromomethyl)-4-chloropyrrolo[2,3-b]pyridine-1-carboxylate?
The IUPAC name of methyl 3-bromo-2-(bromomethyl)-4-chloropyrrolo[2,3-b]pyridine-1-carboxylate (CID 24905504) is methyl 3-bromo-2-(bromomethyl)-4-chloropyrrolo[2,3-b]pyridine-1-carboxylate.
What is the SMILES notation for methyl 3-bromo-2-(bromomethyl)-4-chloropyrrolo[2,3-b]pyridine-1-carboxylate?
The canonical SMILES for methyl 3-bromo-2-(bromomethyl)-4-chloropyrrolo[2,3-b]pyridine-1-carboxylate is COC(=O)n1c(CBr)c(Br)c2c(Cl)ccnc21.
What is the InChIKey of methyl 3-bromo-2-(bromomethyl)-4-chloropyrrolo[2,3-b]pyridine-1-carboxylate?
The InChIKey is PDTSUZQGAPEFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Br2ClN2O2/c1-17-10(16)15-6(4-11)8(12)7-5(13)2-3-14-9(7)15/h2-3H,4H2,1H3.
What are the key properties of methyl 3-bromo-2-(bromomethyl)-4-chloropyrrolo[2,3-b]pyridine-1-carboxylate?
methyl 3-bromo-2-(bromomethyl)-4-chloropyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 382.44 g/mol, XLogP of 3.96, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-2-(bromomethyl)-4-chloropyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 24905504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).