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

C23H20N4O3S — CID 71143601

IUPAC2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(N4Cc5ccccc5C4=O)c3n2)cc1
InChIInChI=1S/C23H20N4O3S/c1-14(2)31(29,30)17-9-7-15(8-10-17)19-11-24-22-21(26-19)20(12-25-22)27-13-16-5-3-4-6-18(16)23(27)28/h3-12,14H,13H2,1-2H3,(H,24,25)
InChIKeyAIZNZGHHZMXUGH-UHFFFAOYSA-N
MW432.51 g/mol
LogP3.97
Rot. Bonds4

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

2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one (PubChem CID 71143601) has the molecular formula C23H20N4O3S and a molecular weight of 432.51 g/mol. Its IUPAC name is 2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one
PubChem CID71143601
Molecular FormulaC23H20N4O3S
Molecular Weight432.51 g/mol
Exact Mass432.13
IUPAC Name2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(N4Cc5ccccc5C4=O)c3n2)cc1
InChIInChI=1S/C23H20N4O3S/c1-14(2)31(29,30)17-9-7-15(8-10-17)19-11-24-22-21(26-19)20(12-25-22)27-13-16-5-3-4-6-18(16)23(27)28/h3-12,14H,13H2,1-2H3,(H,24,25)
InChIKeyAIZNZGHHZMXUGH-UHFFFAOYSA-N
XLogP3.97
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one (CID 71143601) is 2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one is CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(N4Cc5ccccc5C4=O)c3n2)cc1.
What is the InChIKey of 2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The InChIKey is AIZNZGHHZMXUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3S/c1-14(2)31(29,30)17-9-7-15(8-10-17)19-11-24-22-21(26-19)20(12-25-22)27-13-16-5-3-4-6-18(16)23(27)28/h3-12,14H,13H2,1-2H3,(H,24,25).
What are the key properties of 2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one has a molecular weight of 432.51 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one is sourced from PubChem (CID 71143601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).