ethyl 1-(benzenesulfonyl)-3-(furan-3-yl)pyrrolo[2,3-b]pyridine-5-carboxylate

C20H16N2O5S — CID 11372856

IUPACethyl 1-(benzenesulfonyl)-3-(furan-3-yl)pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(c1)c(-c1ccoc1)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H16N2O5S/c1-2-27-20(23)15-10-17-18(14-8-9-26-13-14)12-22(19(17)21-11-15)28(24,25)16-6-4-3-5-7-16/h3-13H,2H2,1H3
InChIKeyFISUXFGFOZAVSK-UHFFFAOYSA-N
MW396.42 g/mol
LogP3.71
Rot. Bonds5

About ethyl 1-(benzenesulfonyl)-3-(furan-3-yl)pyrrolo[2,3-b]pyridine-5-carboxylate

ethyl 1-(benzenesulfonyl)-3-(furan-3-yl)pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 11372856) has the molecular formula C20H16N2O5S and a molecular weight of 396.42 g/mol. Its IUPAC name is ethyl 1-(benzenesulfonyl)-3-(furan-3-yl)pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(benzenesulfonyl)-3-(furan-3-yl)pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID11372856
Molecular FormulaC20H16N2O5S
Molecular Weight396.42 g/mol
Exact Mass396.08
IUPAC Nameethyl 1-(benzenesulfonyl)-3-(furan-3-yl)pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(c1)c(-c1ccoc1)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H16N2O5S/c1-2-27-20(23)15-10-17-18(14-8-9-26-13-14)12-22(19(17)21-11-15)28(24,25)16-6-4-3-5-7-16/h3-13H,2H2,1H3
InChIKeyFISUXFGFOZAVSK-UHFFFAOYSA-N
XLogP3.71
TPSA91.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(benzenesulfonyl)-3-(furan-3-yl)pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 1-(benzenesulfonyl)-3-(furan-3-yl)pyrrolo[2,3-b]pyridine-5-carboxylate (CID 11372856) is ethyl 1-(benzenesulfonyl)-3-(furan-3-yl)pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 1-(benzenesulfonyl)-3-(furan-3-yl)pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 1-(benzenesulfonyl)-3-(furan-3-yl)pyrrolo[2,3-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2c(c1)c(-c1ccoc1)cn2S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 1-(benzenesulfonyl)-3-(furan-3-yl)pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is FISUXFGFOZAVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O5S/c1-2-27-20(23)15-10-17-18(14-8-9-26-13-14)12-22(19(17)21-11-15)28(24,25)16-6-4-3-5-7-16/h3-13H,2H2,1H3.
What are the key properties of ethyl 1-(benzenesulfonyl)-3-(furan-3-yl)pyrrolo[2,3-b]pyridine-5-carboxylate?
ethyl 1-(benzenesulfonyl)-3-(furan-3-yl)pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 396.42 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(benzenesulfonyl)-3-(furan-3-yl)pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 11372856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).