4-[2-(cycloheptylamino)-5-(propan-2-ylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one

C24H32N4O2S — CID 135227206

About 4-[2-(cycloheptylamino)-5-(propan-2-ylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one

4-[2-(cycloheptylamino)-5-(propan-2-ylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 135227206) has the molecular formula C24H32N4O2S and a molecular weight of 440.61 g/mol. Its IUPAC name is 4-[2-(cycloheptylamino)-5-(propan-2-ylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

• Compound Name: 4-[2-(cycloheptylamino)-5-(propan-2-ylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
• PubChem CID: 135227206
• Molecular Formula: C24H32N4O2S
• Molecular Weight: 440.61 g/mol
• Exact Mass: 440.22
• IUPAC Name: 4-[2-(cycloheptylamino)-5-(propan-2-ylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
• SMILES: [H]N=S(=O)(c1ccc(NC2CCCCCC2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1)C(C)C
• InChI: InChI=1S/C24H32N4O2S/c1-16(2)31(25,30)18-10-11-22(27-17-8-6-4-5-7-9-17)20(14-18)21-15-28(3)24(29)23-19(21)12-13-26-23/h10-17,25-27H,4-9H2,1-3H3
• InChIKey: LJLTXZNOFWJDTL-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 90.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.61
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[2-(cycloheptylamino)-5-(propan-2-ylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?

The IUPAC name of 4-[2-(cycloheptylamino)-5-(propan-2-ylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (CID 135227206) is 4-[2-(cycloheptylamino)-5-(propan-2-ylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.

What is the SMILES notation for 4-[2-(cycloheptylamino)-5-(propan-2-ylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?

The canonical SMILES for 4-[2-(cycloheptylamino)-5-(propan-2-ylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is [H]N=S(=O)(c1ccc(NC2CCCCCC2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1)C(C)C.

What is the InChIKey of 4-[2-(cycloheptylamino)-5-(propan-2-ylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?

The InChIKey is LJLTXZNOFWJDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O2S/c1-16(2)31(25,30)18-10-11-22(27-17-8-6-4-5-7-9-17)20(14-18)21-15-28(3)24(29)23-19(21)12-13-26-23/h10-17,25-27H,4-9H2,1-3H3.

What are the key properties of 4-[2-(cycloheptylamino)-5-(propan-2-ylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?

4-[2-(cycloheptylamino)-5-(propan-2-ylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 440.61 g/mol, XLogP of 5.48, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(cycloheptylamino)-5-(propan-2-ylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 135227206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).