1'-[[5-chloro-1-(4-methylsulfonylbutyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one

C22H23ClN4O3S — CID 118915050

About 1'-[[5-chloro-1-(4-methylsulfonylbutyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one

1'-[[5-chloro-1-(4-methylsulfonylbutyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one (PubChem CID 118915050) has the molecular formula C22H23ClN4O3S and a molecular weight of 458.97 g/mol. Its IUPAC name is 1'-[[5-chloro-1-(4-methylsulfonylbutyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one.

Molecular Properties

• Compound Name: 1'-[[5-chloro-1-(4-methylsulfonylbutyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one
• PubChem CID: 118915050
• Molecular Formula: C22H23ClN4O3S
• Molecular Weight: 458.97 g/mol
• Exact Mass: 458.12
• IUPAC Name: 1'-[[5-chloro-1-(4-methylsulfonylbutyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one
• SMILES: CS(=O)(=O)CCCCn1c(CN2C(=O)C3(CC3)c3ccncc32)cc2cc(Cl)cnc21
• InChI: InChI=1S/C22H23ClN4O3S/c1-31(29,30)9-3-2-8-26-17(11-15-10-16(23)12-25-20(15)26)14-27-19-13-24-7-4-18(19)22(5-6-22)21(27)28/h4,7,10-13H,2-3,5-6,8-9,14H2,1H3
• InChIKey: DNIPIWAGDRHDGL-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 85.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.97
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1'-[[5-chloro-1-(4-methylsulfonylbutyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one?

The IUPAC name of 1'-[[5-chloro-1-(4-methylsulfonylbutyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one (CID 118915050) is 1'-[[5-chloro-1-(4-methylsulfonylbutyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one.

What is the SMILES notation for 1'-[[5-chloro-1-(4-methylsulfonylbutyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one?

The canonical SMILES for 1'-[[5-chloro-1-(4-methylsulfonylbutyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one is CS(=O)(=O)CCCCn1c(CN2C(=O)C3(CC3)c3ccncc32)cc2cc(Cl)cnc21.

What is the InChIKey of 1'-[[5-chloro-1-(4-methylsulfonylbutyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one?

The InChIKey is DNIPIWAGDRHDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3S/c1-31(29,30)9-3-2-8-26-17(11-15-10-16(23)12-25-20(15)26)14-27-19-13-24-7-4-18(19)22(5-6-22)21(27)28/h4,7,10-13H,2-3,5-6,8-9,14H2,1H3.

What are the key properties of 1'-[[5-chloro-1-(4-methylsulfonylbutyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one?

1'-[[5-chloro-1-(4-methylsulfonylbutyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one has a molecular weight of 458.97 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[[5-chloro-1-(4-methylsulfonylbutyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one is sourced from PubChem (CID 118915050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).