methyl 1-(benzenesulfonyl)-2-(bromomethyl)-5-fluoropyrrolo[2,3-b]pyridine-3-carboxylate

C16H12BrFN2O4S — CID 58365012

IUPACmethyl 1-(benzenesulfonyl)-2-(bromomethyl)-5-fluoropyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCOC(=O)c1c(CBr)n(S(=O)(=O)c2ccccc2)c2ncc(F)cc12
InChIInChI=1S/C16H12BrFN2O4S/c1-24-16(21)14-12-7-10(18)9-19-15(12)20(13(14)8-17)25(22,23)11-5-3-2-4-6-11/h2-7,9H,8H2,1H3
InChIKeySDFJRGXHWAEVGO-UHFFFAOYSA-N
MW427.25 g/mol
LogP3.09
Rot. Bonds4

About methyl 1-(benzenesulfonyl)-2-(bromomethyl)-5-fluoropyrrolo[2,3-b]pyridine-3-carboxylate

methyl 1-(benzenesulfonyl)-2-(bromomethyl)-5-fluoropyrrolo[2,3-b]pyridine-3-carboxylate (PubChem CID 58365012) has the molecular formula C16H12BrFN2O4S and a molecular weight of 427.25 g/mol. Its IUPAC name is methyl 1-(benzenesulfonyl)-2-(bromomethyl)-5-fluoropyrrolo[2,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(benzenesulfonyl)-2-(bromomethyl)-5-fluoropyrrolo[2,3-b]pyridine-3-carboxylate
PubChem CID58365012
Molecular FormulaC16H12BrFN2O4S
Molecular Weight427.25 g/mol
Exact Mass425.97
IUPAC Namemethyl 1-(benzenesulfonyl)-2-(bromomethyl)-5-fluoropyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCOC(=O)c1c(CBr)n(S(=O)(=O)c2ccccc2)c2ncc(F)cc12
InChIInChI=1S/C16H12BrFN2O4S/c1-24-16(21)14-12-7-10(18)9-19-15(12)20(13(14)8-17)25(22,23)11-5-3-2-4-6-11/h2-7,9H,8H2,1H3
InChIKeySDFJRGXHWAEVGO-UHFFFAOYSA-N
XLogP3.09
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.25
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 1-(benzenesulfonyl)-2-(bromomethyl)-5-fluoropyrrolo[2,3-b]pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-(benzenesulfonyl)-2-(bromomethyl)-5-fluoropyrrolo[2,3-b]pyridine-3-carboxylate?
The IUPAC name of methyl 1-(benzenesulfonyl)-2-(bromomethyl)-5-fluoropyrrolo[2,3-b]pyridine-3-carboxylate (CID 58365012) is methyl 1-(benzenesulfonyl)-2-(bromomethyl)-5-fluoropyrrolo[2,3-b]pyridine-3-carboxylate.
What is the SMILES notation for methyl 1-(benzenesulfonyl)-2-(bromomethyl)-5-fluoropyrrolo[2,3-b]pyridine-3-carboxylate?
The canonical SMILES for methyl 1-(benzenesulfonyl)-2-(bromomethyl)-5-fluoropyrrolo[2,3-b]pyridine-3-carboxylate is COC(=O)c1c(CBr)n(S(=O)(=O)c2ccccc2)c2ncc(F)cc12.
What is the InChIKey of methyl 1-(benzenesulfonyl)-2-(bromomethyl)-5-fluoropyrrolo[2,3-b]pyridine-3-carboxylate?
The InChIKey is SDFJRGXHWAEVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFN2O4S/c1-24-16(21)14-12-7-10(18)9-19-15(12)20(13(14)8-17)25(22,23)11-5-3-2-4-6-11/h2-7,9H,8H2,1H3.
What are the key properties of methyl 1-(benzenesulfonyl)-2-(bromomethyl)-5-fluoropyrrolo[2,3-b]pyridine-3-carboxylate?
methyl 1-(benzenesulfonyl)-2-(bromomethyl)-5-fluoropyrrolo[2,3-b]pyridine-3-carboxylate has a molecular weight of 427.25 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(benzenesulfonyl)-2-(bromomethyl)-5-fluoropyrrolo[2,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 58365012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).