1'-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-quinoxalin-6-ylsulfonylspiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one

C31H30ClN7O5S2 — CID 90131521

About 1'-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-quinoxalin-6-ylsulfonylspiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one

1'-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-quinoxalin-6-ylsulfonylspiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one (PubChem CID 90131521) has the molecular formula C31H30ClN7O5S2 and a molecular weight of 680.21 g/mol. Its IUPAC name is 1'-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-quinoxalin-6-ylsulfonylspiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one.

Molecular Properties

• Compound Name: 1'-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-quinoxalin-6-ylsulfonylspiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one
• PubChem CID: 90131521
• Molecular Formula: C31H30ClN7O5S2
• Molecular Weight: 680.21 g/mol
• Exact Mass: 679.14
• IUPAC Name: 1'-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-quinoxalin-6-ylsulfonylspiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one
• SMILES: CS(=O)(=O)CCCn1c(CN2C(=O)C3(CCN(S(=O)(=O)c4ccc5nccnc5c4)CC3)c3ccncc32)nc2cc(Cl)ccc21
• InChI: InChI=1S/C31H30ClN7O5S2/c1-45(41,42)16-2-13-38-27-6-3-21(32)17-26(27)36-29(38)20-39-28-19-33-10-7-23(28)31(30(39)40)8-14-37(15-9-31)46(43,44)22-4-5-24-25(18-22)35-12-11-34-24/h3-7,10-12,17-19H,2,8-9,13-16,20H2,1H3
• InChIKey: SSIDFMMGSOYAKT-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 148.32 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.21
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1'-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-quinoxalin-6-ylsulfonylspiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one?

The IUPAC name of 1'-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-quinoxalin-6-ylsulfonylspiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one (CID 90131521) is 1'-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-quinoxalin-6-ylsulfonylspiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one.

What is the SMILES notation for 1'-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-quinoxalin-6-ylsulfonylspiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one?

The canonical SMILES for 1'-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-quinoxalin-6-ylsulfonylspiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one is CS(=O)(=O)CCCn1c(CN2C(=O)C3(CCN(S(=O)(=O)c4ccc5nccnc5c4)CC3)c3ccncc32)nc2cc(Cl)ccc21.

What is the InChIKey of 1'-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-quinoxalin-6-ylsulfonylspiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one?

The InChIKey is SSIDFMMGSOYAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN7O5S2/c1-45(41,42)16-2-13-38-27-6-3-21(32)17-26(27)36-29(38)20-39-28-19-33-10-7-23(28)31(30(39)40)8-14-37(15-9-31)46(43,44)22-4-5-24-25(18-22)35-12-11-34-24/h3-7,10-12,17-19H,2,8-9,13-16,20H2,1H3.

What are the key properties of 1'-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-quinoxalin-6-ylsulfonylspiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one?

1'-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-quinoxalin-6-ylsulfonylspiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one has a molecular weight of 680.21 g/mol, XLogP of 3.73, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-quinoxalin-6-ylsulfonylspiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one is sourced from PubChem (CID 90131521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).