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

C15H12N2O4S — CID 15866752

IUPACmethyl 1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCOC(=O)c1cn(S(=O)(=O)c2ccccc2)c2ncccc12
InChIInChI=1S/C15H12N2O4S/c1-21-15(18)13-10-17(14-12(13)8-5-9-16-14)22(19,20)11-6-3-2-4-7-11/h2-10H,1H3
InChIKeyPRKMFYZEFIQCKV-UHFFFAOYSA-N
MW316.34 g/mol
LogP2.06
Rot. Bonds3

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

methyl 1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carboxylate (PubChem CID 15866752) has the molecular formula C15H12N2O4S and a molecular weight of 316.34 g/mol. Its IUPAC name is methyl 1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carboxylate
PubChem CID15866752
Molecular FormulaC15H12N2O4S
Molecular Weight316.34 g/mol
Exact Mass316.05
IUPAC Namemethyl 1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCOC(=O)c1cn(S(=O)(=O)c2ccccc2)c2ncccc12
InChIInChI=1S/C15H12N2O4S/c1-21-15(18)13-10-17(14-12(13)8-5-9-16-14)22(19,20)11-6-3-2-4-7-11/h2-10H,1H3
InChIKeyPRKMFYZEFIQCKV-UHFFFAOYSA-N
XLogP2.06
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carboxylate?
The IUPAC name of methyl 1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carboxylate (CID 15866752) is methyl 1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carboxylate.
What is the SMILES notation for methyl 1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carboxylate?
The canonical SMILES for methyl 1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carboxylate is COC(=O)c1cn(S(=O)(=O)c2ccccc2)c2ncccc12.
What is the InChIKey of methyl 1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carboxylate?
The InChIKey is PRKMFYZEFIQCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O4S/c1-21-15(18)13-10-17(14-12(13)8-5-9-16-14)22(19,20)11-6-3-2-4-7-11/h2-10H,1H3.
What are the key properties of methyl 1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carboxylate?
methyl 1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carboxylate has a molecular weight of 316.34 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 15866752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).