7-methyl-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one

C24H22N4O3S — CID 121273855

About 7-methyl-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one

7-methyl-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one (PubChem CID 121273855) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is 7-methyl-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 7-methyl-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one
• PubChem CID: 121273855
• Molecular Formula: C24H22N4O3S
• Molecular Weight: 446.53 g/mol
• Exact Mass: 446.14
• IUPAC Name: 7-methyl-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one
• SMILES: Cc1cccc2c1C(=O)N(c1c[nH]c3ncc(-c4ccc(S(=O)(=O)C(C)C)cc4)nc13)C2
• InChI: InChI=1S/C24H22N4O3S/c1-14(2)32(30,31)18-9-7-16(8-10-18)19-11-25-23-22(27-19)20(12-26-23)28-13-17-6-4-5-15(3)21(17)24(28)29/h4-12,14H,13H2,1-3H3,(H,25,26)
• InChIKey: QZGLPEPDTMPMEL-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.53
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?

The IUPAC name of 7-methyl-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one (CID 121273855) is 7-methyl-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one.

What is the SMILES notation for 7-methyl-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?

The canonical SMILES for 7-methyl-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one is Cc1cccc2c1C(=O)N(c1c[nH]c3ncc(-c4ccc(S(=O)(=O)C(C)C)cc4)nc13)C2.

What is the InChIKey of 7-methyl-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?

The InChIKey is QZGLPEPDTMPMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S/c1-14(2)32(30,31)18-9-7-16(8-10-18)19-11-25-23-22(27-19)20(12-26-23)28-13-17-6-4-5-15(3)21(17)24(28)29/h4-12,14H,13H2,1-3H3,(H,25,26).

What are the key properties of 7-methyl-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?

7-methyl-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one has a molecular weight of 446.53 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methyl-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one is sourced from PubChem (CID 121273855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).