methyl 4-(benzenesulfonyl)-2-(bromomethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate

C16H13BrN2O4S — CID 67027517

IUPACmethyl 4-(benzenesulfonyl)-2-(bromomethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCOC(=O)c1c(CBr)[nH]c2nccc(S(=O)(=O)c3ccccc3)c12
InChIInChI=1S/C16H13BrN2O4S/c1-23-16(20)13-11(9-17)19-15-14(13)12(7-8-18-15)24(21,22)10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,18,19)
InChIKeyPBEUMHJZADUVFK-UHFFFAOYSA-N
MW409.26 g/mol
LogP3.08
Rot. Bonds4

About methyl 4-(benzenesulfonyl)-2-(bromomethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate

methyl 4-(benzenesulfonyl)-2-(bromomethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate (PubChem CID 67027517) has the molecular formula C16H13BrN2O4S and a molecular weight of 409.26 g/mol. Its IUPAC name is methyl 4-(benzenesulfonyl)-2-(bromomethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(benzenesulfonyl)-2-(bromomethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
PubChem CID67027517
Molecular FormulaC16H13BrN2O4S
Molecular Weight409.26 g/mol
Exact Mass407.98
IUPAC Namemethyl 4-(benzenesulfonyl)-2-(bromomethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCOC(=O)c1c(CBr)[nH]c2nccc(S(=O)(=O)c3ccccc3)c12
InChIInChI=1S/C16H13BrN2O4S/c1-23-16(20)13-11(9-17)19-15-14(13)12(7-8-18-15)24(21,22)10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,18,19)
InChIKeyPBEUMHJZADUVFK-UHFFFAOYSA-N
XLogP3.08
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.26
LogP ≤ 53.08
H-Bond Donors ≤ 51
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 4-(benzenesulfonyl)-2-(bromomethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate?
The IUPAC name of methyl 4-(benzenesulfonyl)-2-(bromomethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate (CID 67027517) is methyl 4-(benzenesulfonyl)-2-(bromomethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-(benzenesulfonyl)-2-(bromomethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate?
The canonical SMILES for methyl 4-(benzenesulfonyl)-2-(bromomethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate is COC(=O)c1c(CBr)[nH]c2nccc(S(=O)(=O)c3ccccc3)c12.
What is the InChIKey of methyl 4-(benzenesulfonyl)-2-(bromomethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate?
The InChIKey is PBEUMHJZADUVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O4S/c1-23-16(20)13-11(9-17)19-15-14(13)12(7-8-18-15)24(21,22)10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,18,19).
What are the key properties of methyl 4-(benzenesulfonyl)-2-(bromomethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate?
methyl 4-(benzenesulfonyl)-2-(bromomethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate has a molecular weight of 409.26 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(benzenesulfonyl)-2-(bromomethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 67027517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).