2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1-(benzenesulfonyl)pyrrolo[3,2-c]pyridine

C21H23N3O2S — CID 70109959

IUPAC2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1-(benzenesulfonyl)pyrrolo[3,2-c]pyridine
SMILESO=S(=O)(c1ccccc1)n1c(C2CCN3CCCC3C2)cc2cnccc21
InChIInChI=1S/C21H23N3O2S/c25-27(26,19-6-2-1-3-7-19)24-20-8-10-22-15-17(20)14-21(24)16-9-12-23-11-4-5-18(23)13-16/h1-3,6-8,10,14-16,18H,4-5,9,11-13H2
InChIKeyGHOIPUHKFKDBMN-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.62
Rot. Bonds3

About 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1-(benzenesulfonyl)pyrrolo[3,2-c]pyridine

2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1-(benzenesulfonyl)pyrrolo[3,2-c]pyridine (PubChem CID 70109959) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1-(benzenesulfonyl)pyrrolo[3,2-c]pyridine.

Molecular Properties

Compound Name2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1-(benzenesulfonyl)pyrrolo[3,2-c]pyridine
PubChem CID70109959
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1-(benzenesulfonyl)pyrrolo[3,2-c]pyridine
SMILESO=S(=O)(c1ccccc1)n1c(C2CCN3CCCC3C2)cc2cnccc21
InChIInChI=1S/C21H23N3O2S/c25-27(26,19-6-2-1-3-7-19)24-20-8-10-22-15-17(20)14-21(24)16-9-12-23-11-4-5-18(23)13-16/h1-3,6-8,10,14-16,18H,4-5,9,11-13H2
InChIKeyGHOIPUHKFKDBMN-UHFFFAOYSA-N
XLogP3.62
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1-(benzenesulfonyl)pyrrolo[3,2-c]pyridine?
The IUPAC name of 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1-(benzenesulfonyl)pyrrolo[3,2-c]pyridine (CID 70109959) is 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1-(benzenesulfonyl)pyrrolo[3,2-c]pyridine.
What is the SMILES notation for 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1-(benzenesulfonyl)pyrrolo[3,2-c]pyridine?
The canonical SMILES for 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1-(benzenesulfonyl)pyrrolo[3,2-c]pyridine is O=S(=O)(c1ccccc1)n1c(C2CCN3CCCC3C2)cc2cnccc21.
What is the InChIKey of 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1-(benzenesulfonyl)pyrrolo[3,2-c]pyridine?
The InChIKey is GHOIPUHKFKDBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c25-27(26,19-6-2-1-3-7-19)24-20-8-10-22-15-17(20)14-21(24)16-9-12-23-11-4-5-18(23)13-16/h1-3,6-8,10,14-16,18H,4-5,9,11-13H2.
What are the key properties of 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1-(benzenesulfonyl)pyrrolo[3,2-c]pyridine?
2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1-(benzenesulfonyl)pyrrolo[3,2-c]pyridine has a molecular weight of 381.50 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1-(benzenesulfonyl)pyrrolo[3,2-c]pyridine is sourced from PubChem (CID 70109959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).