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

C20H19ClN4O3S — CID 86293478

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

1'-[[5-chloro-1-(2-methylsulfonylethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one (PubChem CID 86293478) has the molecular formula C20H19ClN4O3S and a molecular weight of 430.92 g/mol. Its IUPAC name is 1'-[[5-chloro-1-(2-methylsulfonylethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one.

Molecular Properties

• Compound Name: 1'-[[5-chloro-1-(2-methylsulfonylethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one
• PubChem CID: 86293478
• Molecular Formula: C20H19ClN4O3S
• Molecular Weight: 430.92 g/mol
• Exact Mass: 430.09
• IUPAC Name: 1'-[[5-chloro-1-(2-methylsulfonylethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one
• SMILES: CS(=O)(=O)CCn1c(CN2C(=O)C3(CC3)c3ccncc32)cc2nc(Cl)ccc21
• InChI: InChI=1S/C20H19ClN4O3S/c1-29(27,28)9-8-24-13(10-15-16(24)2-3-18(21)23-15)12-25-17-11-22-7-4-14(17)20(5-6-20)19(25)26/h2-4,7,10-11H,5-6,8-9,12H2,1H3
• InChIKey: FHRHWKHXHLONDF-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 85.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.92
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1'-[[5-chloro-1-(2-methylsulfonylethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one (CID 86293478) is 1'-[[5-chloro-1-(2-methylsulfonylethyl)pyrrolo[3,2-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-(2-methylsulfonylethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one?

The canonical SMILES for 1'-[[5-chloro-1-(2-methylsulfonylethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one is CS(=O)(=O)CCn1c(CN2C(=O)C3(CC3)c3ccncc32)cc2nc(Cl)ccc21.

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

The InChIKey is FHRHWKHXHLONDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O3S/c1-29(27,28)9-8-24-13(10-15-16(24)2-3-18(21)23-15)12-25-17-11-22-7-4-14(17)20(5-6-20)19(25)26/h2-4,7,10-11H,5-6,8-9,12H2,1H3.

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

1'-[[5-chloro-1-(2-methylsulfonylethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one has a molecular weight of 430.92 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[[5-chloro-1-(2-methylsulfonylethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one is sourced from PubChem (CID 86293478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).