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

C24H22N4O3S — CID 71143667

IUPAC3-methyl-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one
SMILESCC1c2ccccc2C(=O)N1c1c[nH]c2ncc(-c3ccc(S(=O)(=O)C(C)C)cc3)nc12
InChIInChI=1S/C24H22N4O3S/c1-14(2)32(30,31)17-10-8-16(9-11-17)20-12-25-23-22(27-20)21(13-26-23)28-15(3)18-6-4-5-7-19(18)24(28)29/h4-15H,1-3H3,(H,25,26)
InChIKeyJSWOEMBHCRGKDI-UHFFFAOYSA-N
MW446.53 g/mol
LogP4.53
Rot. Bonds4

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

3-methyl-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one (PubChem CID 71143667) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is 3-methyl-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name3-methyl-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one
PubChem CID71143667
Molecular FormulaC24H22N4O3S
Molecular Weight446.53 g/mol
Exact Mass446.14
IUPAC Name3-methyl-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one
SMILESCC1c2ccccc2C(=O)N1c1c[nH]c2ncc(-c3ccc(S(=O)(=O)C(C)C)cc3)nc12
InChIInChI=1S/C24H22N4O3S/c1-14(2)32(30,31)17-10-8-16(9-11-17)20-12-25-23-22(27-20)21(13-26-23)28-15(3)18-6-4-5-7-19(18)24(28)29/h4-15H,1-3H3,(H,25,26)
InChIKeyJSWOEMBHCRGKDI-UHFFFAOYSA-N
XLogP4.53
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The IUPAC name of 3-methyl-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one (CID 71143667) is 3-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 3-methyl-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The canonical SMILES for 3-methyl-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one is CC1c2ccccc2C(=O)N1c1c[nH]c2ncc(-c3ccc(S(=O)(=O)C(C)C)cc3)nc12.
What is the InChIKey of 3-methyl-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The InChIKey is JSWOEMBHCRGKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S/c1-14(2)32(30,31)17-10-8-16(9-11-17)20-12-25-23-22(27-20)21(13-26-23)28-15(3)18-6-4-5-7-19(18)24(28)29/h4-15H,1-3H3,(H,25,26).
What are the key properties of 3-methyl-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
3-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 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one is sourced from PubChem (CID 71143667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).