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

C20H18ClN3O4S — CID 67051496

IUPACethyl 1-(benzenesulfonyl)-3-(furan-3-yl)pyrrolo[2,3-b]pyridine-5-carboximidate;hydrochloride
SMILESCl.[H]/N=C(\OCC)c1cnc2c(c1)c(-c1ccoc1)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H17N3O4S.ClH/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;1H/b21-19-;
InChIKeyPKGLHPDBFDIAEE-WQGAEACMSA-N
MW431.90 g/mol
LogP4.32
Rot. Bonds5

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

ethyl 1-(benzenesulfonyl)-3-(furan-3-yl)pyrrolo[2,3-b]pyridine-5-carboximidate;hydrochloride (PubChem CID 67051496) has the molecular formula C20H18ClN3O4S and a molecular weight of 431.90 g/mol. Its IUPAC name is ethyl 1-(benzenesulfonyl)-3-(furan-3-yl)pyrrolo[2,3-b]pyridine-5-carboximidate;hydrochloride.

Molecular Properties

Compound Nameethyl 1-(benzenesulfonyl)-3-(furan-3-yl)pyrrolo[2,3-b]pyridine-5-carboximidate;hydrochloride
PubChem CID67051496
Molecular FormulaC20H18ClN3O4S
Molecular Weight431.90 g/mol
Exact Mass431.07
IUPAC Nameethyl 1-(benzenesulfonyl)-3-(furan-3-yl)pyrrolo[2,3-b]pyridine-5-carboximidate;hydrochloride
SMILESCl.[H]/N=C(\OCC)c1cnc2c(c1)c(-c1ccoc1)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H17N3O4S.ClH/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;1H/b21-19-;
InChIKeyPKGLHPDBFDIAEE-WQGAEACMSA-N
XLogP4.32
TPSA98.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.90
LogP ≤ 54.32
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'}

Analyze ethyl 1-(benzenesulfonyl)-3-(furan-3-yl)pyrrolo[2,3-b]pyridine-5-carboximidate;hydrochloride 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 ethyl 1-(benzenesulfonyl)-3-(furan-3-yl)pyrrolo[2,3-b]pyridine-5-carboximidate;hydrochloride?
The IUPAC name of ethyl 1-(benzenesulfonyl)-3-(furan-3-yl)pyrrolo[2,3-b]pyridine-5-carboximidate;hydrochloride (CID 67051496) is ethyl 1-(benzenesulfonyl)-3-(furan-3-yl)pyrrolo[2,3-b]pyridine-5-carboximidate;hydrochloride.
What is the SMILES notation for ethyl 1-(benzenesulfonyl)-3-(furan-3-yl)pyrrolo[2,3-b]pyridine-5-carboximidate;hydrochloride?
The canonical SMILES for ethyl 1-(benzenesulfonyl)-3-(furan-3-yl)pyrrolo[2,3-b]pyridine-5-carboximidate;hydrochloride is Cl.[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;hydrochloride?
The InChIKey is PKGLHPDBFDIAEE-WQGAEACMSA-N. The full InChI is InChI=1S/C20H17N3O4S.ClH/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;1H/b21-19-;.
What are the key properties of ethyl 1-(benzenesulfonyl)-3-(furan-3-yl)pyrrolo[2,3-b]pyridine-5-carboximidate;hydrochloride?
ethyl 1-(benzenesulfonyl)-3-(furan-3-yl)pyrrolo[2,3-b]pyridine-5-carboximidate;hydrochloride has a molecular weight of 431.90 g/mol, XLogP of 4.32, 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;hydrochloride is sourced from PubChem (CID 67051496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).