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

C20H17N3O4S — CID 59812084

IUPACethyl 1-(benzenesulfonyl)-3-(furan-3-yl)pyrrolo[2,3-b]pyridine-5-carboximidate
SMILES[H]/N=C(\OCC)c1cnc2c(c1)c(-c1ccoc1)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H17N3O4S/c1-2-27-19(21)15-10-17-18(14-8-9-26-13-14)12-23(20(17)22-11-15)28(24,25)16-6-4-3-5-7-16/h3-13,21H,2H2,1H3/b21-19-
InChIKeyJDUZGQAOINEPDP-VZCXRCSSSA-N
MW395.44 g/mol
LogP3.90
Rot. Bonds5

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

ethyl 1-(benzenesulfonyl)-3-(furan-3-yl)pyrrolo[2,3-b]pyridine-5-carboximidate (PubChem CID 59812084) has the molecular formula C20H17N3O4S and a molecular weight of 395.44 g/mol. Its IUPAC name is ethyl 1-(benzenesulfonyl)-3-(furan-3-yl)pyrrolo[2,3-b]pyridine-5-carboximidate.

Molecular Properties

Compound Nameethyl 1-(benzenesulfonyl)-3-(furan-3-yl)pyrrolo[2,3-b]pyridine-5-carboximidate
PubChem CID59812084
Molecular FormulaC20H17N3O4S
Molecular Weight395.44 g/mol
Exact Mass395.09
IUPAC Nameethyl 1-(benzenesulfonyl)-3-(furan-3-yl)pyrrolo[2,3-b]pyridine-5-carboximidate
SMILES[H]/N=C(\OCC)c1cnc2c(c1)c(-c1ccoc1)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H17N3O4S/c1-2-27-19(21)15-10-17-18(14-8-9-26-13-14)12-23(20(17)22-11-15)28(24,25)16-6-4-3-5-7-16/h3-13,21H,2H2,1H3/b21-19-
InChIKeyJDUZGQAOINEPDP-VZCXRCSSSA-N
XLogP3.90
TPSA98.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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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-carboximidate?
The IUPAC name of ethyl 1-(benzenesulfonyl)-3-(furan-3-yl)pyrrolo[2,3-b]pyridine-5-carboximidate (CID 59812084) is ethyl 1-(benzenesulfonyl)-3-(furan-3-yl)pyrrolo[2,3-b]pyridine-5-carboximidate.
What is the SMILES notation for ethyl 1-(benzenesulfonyl)-3-(furan-3-yl)pyrrolo[2,3-b]pyridine-5-carboximidate?
The canonical SMILES for ethyl 1-(benzenesulfonyl)-3-(furan-3-yl)pyrrolo[2,3-b]pyridine-5-carboximidate is [H]/N=C(\OCC)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-carboximidate?
The InChIKey is JDUZGQAOINEPDP-VZCXRCSSSA-N. The full InChI is InChI=1S/C20H17N3O4S/c1-2-27-19(21)15-10-17-18(14-8-9-26-13-14)12-23(20(17)22-11-15)28(24,25)16-6-4-3-5-7-16/h3-13,21H,2H2,1H3/b21-19-.
What are the key properties of ethyl 1-(benzenesulfonyl)-3-(furan-3-yl)pyrrolo[2,3-b]pyridine-5-carboximidate?
ethyl 1-(benzenesulfonyl)-3-(furan-3-yl)pyrrolo[2,3-b]pyridine-5-carboximidate has a molecular weight of 395.44 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 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-carboximidate is sourced from PubChem (CID 59812084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).