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

C25H24N4O4S — CID 71143623

IUPAC3-(2-hydroxyethyl)-2-[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(N4C(=O)c5ccccc5C4CCO)c3n2)cc1
InChIInChI=1S/C25H24N4O4S/c1-15(2)34(32,33)17-9-7-16(8-10-17)20-13-26-24-23(28-20)22(14-27-24)29-21(11-12-30)18-5-3-4-6-19(18)25(29)31/h3-10,13-15,21,30H,11-12H2,1-2H3,(H,26,27)
InChIKeyNJXPQDUKDIGMTI-UHFFFAOYSA-N
MW476.56 g/mol
LogP3.89
Rot. Bonds6

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

3-(2-hydroxyethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one (PubChem CID 71143623) has the molecular formula C25H24N4O4S and a molecular weight of 476.56 g/mol. Its IUPAC name is 3-(2-hydroxyethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name3-(2-hydroxyethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one
PubChem CID71143623
Molecular FormulaC25H24N4O4S
Molecular Weight476.56 g/mol
Exact Mass476.15
IUPAC Name3-(2-hydroxyethyl)-2-[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(N4C(=O)c5ccccc5C4CCO)c3n2)cc1
InChIInChI=1S/C25H24N4O4S/c1-15(2)34(32,33)17-9-7-16(8-10-17)20-13-26-24-23(28-20)22(14-27-24)29-21(11-12-30)18-5-3-4-6-19(18)25(29)31/h3-10,13-15,21,30H,11-12H2,1-2H3,(H,26,27)
InChIKeyNJXPQDUKDIGMTI-UHFFFAOYSA-N
XLogP3.89
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The IUPAC name of 3-(2-hydroxyethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one (CID 71143623) is 3-(2-hydroxyethyl)-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-(2-hydroxyethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The canonical SMILES for 3-(2-hydroxyethyl)-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(N4C(=O)c5ccccc5C4CCO)c3n2)cc1.
What is the InChIKey of 3-(2-hydroxyethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The InChIKey is NJXPQDUKDIGMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4S/c1-15(2)34(32,33)17-9-7-16(8-10-17)20-13-26-24-23(28-20)22(14-27-24)29-21(11-12-30)18-5-3-4-6-19(18)25(29)31/h3-10,13-15,21,30H,11-12H2,1-2H3,(H,26,27).
What are the key properties of 3-(2-hydroxyethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
3-(2-hydroxyethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one has a molecular weight of 476.56 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one is sourced from PubChem (CID 71143623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).