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

C44H38N4O4S — CID 71143611

IUPAC3-(2-hydroxyethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3c(n2)c(N2C(=O)c4ccccc4C2CCO)cn3C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C44H38N4O4S/c1-30(2)53(51,52)35-24-22-31(23-25-35)38-28-45-42-41(46-38)40(48-39(26-27-49)36-20-12-13-21-37(36)43(48)50)29-47(42)44(32-14-6-3-7-15-32,33-16-8-4-9-17-33)34-18-10-5-11-19-34/h3-25,28-30,39,49H,26-27H2,1-2H3
InChIKeyXISGFLCSGOPQGE-UHFFFAOYSA-N
MW718.88 g/mol
LogP8.20
Rot. Bonds10

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

3-(2-hydroxyethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one (PubChem CID 71143611) has the molecular formula C44H38N4O4S and a molecular weight of 718.88 g/mol. Its IUPAC name is 3-(2-hydroxyethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name3-(2-hydroxyethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one
PubChem CID71143611
Molecular FormulaC44H38N4O4S
Molecular Weight718.88 g/mol
Exact Mass718.26
IUPAC Name3-(2-hydroxyethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3c(n2)c(N2C(=O)c4ccccc4C2CCO)cn3C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C44H38N4O4S/c1-30(2)53(51,52)35-24-22-31(23-25-35)38-28-45-42-41(46-38)40(48-39(26-27-49)36-20-12-13-21-37(36)43(48)50)29-47(42)44(32-14-6-3-7-15-32,33-16-8-4-9-17-33)34-18-10-5-11-19-34/h3-25,28-30,39,49H,26-27H2,1-2H3
InChIKeyXISGFLCSGOPQGE-UHFFFAOYSA-N
XLogP8.20
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.88
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The IUPAC name of 3-(2-hydroxyethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one (CID 71143611) is 3-(2-hydroxyethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[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)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The canonical SMILES for 3-(2-hydroxyethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one is CC(C)S(=O)(=O)c1ccc(-c2cnc3c(n2)c(N2C(=O)c4ccccc4C2CCO)cn3C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-(2-hydroxyethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The InChIKey is XISGFLCSGOPQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38N4O4S/c1-30(2)53(51,52)35-24-22-31(23-25-35)38-28-45-42-41(46-38)40(48-39(26-27-49)36-20-12-13-21-37(36)43(48)50)29-47(42)44(32-14-6-3-7-15-32,33-16-8-4-9-17-33)34-18-10-5-11-19-34/h3-25,28-30,39,49H,26-27H2,1-2H3.
What are the key properties of 3-(2-hydroxyethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
3-(2-hydroxyethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one has a molecular weight of 718.88 g/mol, XLogP of 8.20, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one is sourced from PubChem (CID 71143611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).