6-methyl-1-(4-methylphenyl)sulfonyl-4-[5-(methylsulfonylmethyl)-2-[[2-(pyridin-2-ylmethoxy)phenyl]methylamino]phenyl]pyrrolo[2,3-c]pyridin-7-one

C36H34N4O6S2 — CID 118863160

About 6-methyl-1-(4-methylphenyl)sulfonyl-4-[5-(methylsulfonylmethyl)-2-[[2-(pyridin-2-ylmethoxy)phenyl]methylamino]phenyl]pyrrolo[2,3-c]pyridin-7-one

6-methyl-1-(4-methylphenyl)sulfonyl-4-[5-(methylsulfonylmethyl)-2-[[2-(pyridin-2-ylmethoxy)phenyl]methylamino]phenyl]pyrrolo[2,3-c]pyridin-7-one (PubChem CID 118863160) has the molecular formula C36H34N4O6S2 and a molecular weight of 682.82 g/mol. Its IUPAC name is 6-methyl-1-(4-methylphenyl)sulfonyl-4-[5-(methylsulfonylmethyl)-2-[[2-(pyridin-2-ylmethoxy)phenyl]methylamino]phenyl]pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

• Compound Name: 6-methyl-1-(4-methylphenyl)sulfonyl-4-[5-(methylsulfonylmethyl)-2-[[2-(pyridin-2-ylmethoxy)phenyl]methylamino]phenyl]pyrrolo[2,3-c]pyridin-7-one
• PubChem CID: 118863160
• Molecular Formula: C36H34N4O6S2
• Molecular Weight: 682.82 g/mol
• Exact Mass: 682.19
• IUPAC Name: 6-methyl-1-(4-methylphenyl)sulfonyl-4-[5-(methylsulfonylmethyl)-2-[[2-(pyridin-2-ylmethoxy)phenyl]methylamino]phenyl]pyrrolo[2,3-c]pyridin-7-one
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c(-c4cc(CS(C)(=O)=O)ccc4NCc4ccccc4OCc4ccccn4)cn(C)c(=O)c32)cc1
• InChI: InChI=1S/C36H34N4O6S2/c1-25-11-14-29(15-12-25)48(44,45)40-19-17-30-32(22-39(2)36(41)35(30)40)31-20-26(24-47(3,42)43)13-16-33(31)38-21-27-8-4-5-10-34(27)46-23-28-9-6-7-18-37-28/h4-20,22,38H,21,23-24H2,1-3H3
• InChIKey: KQTUIPROPWJGSD-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 129.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.82
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-(4-methylphenyl)sulfonyl-4-[5-(methylsulfonylmethyl)-2-[[2-(pyridin-2-ylmethoxy)phenyl]methylamino]phenyl]pyrrolo[2,3-c]pyridin-7-one?

The IUPAC name of 6-methyl-1-(4-methylphenyl)sulfonyl-4-[5-(methylsulfonylmethyl)-2-[[2-(pyridin-2-ylmethoxy)phenyl]methylamino]phenyl]pyrrolo[2,3-c]pyridin-7-one (CID 118863160) is 6-methyl-1-(4-methylphenyl)sulfonyl-4-[5-(methylsulfonylmethyl)-2-[[2-(pyridin-2-ylmethoxy)phenyl]methylamino]phenyl]pyrrolo[2,3-c]pyridin-7-one.

What is the SMILES notation for 6-methyl-1-(4-methylphenyl)sulfonyl-4-[5-(methylsulfonylmethyl)-2-[[2-(pyridin-2-ylmethoxy)phenyl]methylamino]phenyl]pyrrolo[2,3-c]pyridin-7-one?

The canonical SMILES for 6-methyl-1-(4-methylphenyl)sulfonyl-4-[5-(methylsulfonylmethyl)-2-[[2-(pyridin-2-ylmethoxy)phenyl]methylamino]phenyl]pyrrolo[2,3-c]pyridin-7-one is Cc1ccc(S(=O)(=O)n2ccc3c(-c4cc(CS(C)(=O)=O)ccc4NCc4ccccc4OCc4ccccn4)cn(C)c(=O)c32)cc1.

What is the InChIKey of 6-methyl-1-(4-methylphenyl)sulfonyl-4-[5-(methylsulfonylmethyl)-2-[[2-(pyridin-2-ylmethoxy)phenyl]methylamino]phenyl]pyrrolo[2,3-c]pyridin-7-one?

The InChIKey is KQTUIPROPWJGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N4O6S2/c1-25-11-14-29(15-12-25)48(44,45)40-19-17-30-32(22-39(2)36(41)35(30)40)31-20-26(24-47(3,42)43)13-16-33(31)38-21-27-8-4-5-10-34(27)46-23-28-9-6-7-18-37-28/h4-20,22,38H,21,23-24H2,1-3H3.

What are the key properties of 6-methyl-1-(4-methylphenyl)sulfonyl-4-[5-(methylsulfonylmethyl)-2-[[2-(pyridin-2-ylmethoxy)phenyl]methylamino]phenyl]pyrrolo[2,3-c]pyridin-7-one?

6-methyl-1-(4-methylphenyl)sulfonyl-4-[5-(methylsulfonylmethyl)-2-[[2-(pyridin-2-ylmethoxy)phenyl]methylamino]phenyl]pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 682.82 g/mol, XLogP of 5.68, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-1-(4-methylphenyl)sulfonyl-4-[5-(methylsulfonylmethyl)-2-[[2-(pyridin-2-ylmethoxy)phenyl]methylamino]phenyl]pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 118863160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).