ethyl 6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]cyclohexene-1-carboxylate

C22H22N2O4S — CID 132569528

IUPACethyl 6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CCCCC1c1cn(S(=O)(=O)c2ccccc2)c2ncccc12
InChIInChI=1S/C22H22N2O4S/c1-2-28-22(25)19-12-7-6-11-17(19)20-15-24(21-18(20)13-8-14-23-21)29(26,27)16-9-4-3-5-10-16/h3-5,8-10,12-15,17H,2,6-7,11H2,1H3
InChIKeyOCOLOLGVRYMXFY-UHFFFAOYSA-N
MW410.50 g/mol
LogP4.03
Rot. Bonds5

About ethyl 6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]cyclohexene-1-carboxylate

ethyl 6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]cyclohexene-1-carboxylate (PubChem CID 132569528) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is ethyl 6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]cyclohexene-1-carboxylate
PubChem CID132569528
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Nameethyl 6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CCCCC1c1cn(S(=O)(=O)c2ccccc2)c2ncccc12
InChIInChI=1S/C22H22N2O4S/c1-2-28-22(25)19-12-7-6-11-17(19)20-15-24(21-18(20)13-8-14-23-21)29(26,27)16-9-4-3-5-10-16/h3-5,8-10,12-15,17H,2,6-7,11H2,1H3
InChIKeyOCOLOLGVRYMXFY-UHFFFAOYSA-N
XLogP4.03
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]cyclohexene-1-carboxylate?
The IUPAC name of ethyl 6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]cyclohexene-1-carboxylate (CID 132569528) is ethyl 6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]cyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]cyclohexene-1-carboxylate?
The canonical SMILES for ethyl 6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]cyclohexene-1-carboxylate is CCOC(=O)C1=CCCCC1c1cn(S(=O)(=O)c2ccccc2)c2ncccc12.
What is the InChIKey of ethyl 6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]cyclohexene-1-carboxylate?
The InChIKey is OCOLOLGVRYMXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-2-28-22(25)19-12-7-6-11-17(19)20-15-24(21-18(20)13-8-14-23-21)29(26,27)16-9-4-3-5-10-16/h3-5,8-10,12-15,17H,2,6-7,11H2,1H3.
What are the key properties of ethyl 6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]cyclohexene-1-carboxylate?
ethyl 6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]cyclohexene-1-carboxylate has a molecular weight of 410.50 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]cyclohexene-1-carboxylate is sourced from PubChem (CID 132569528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).