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

C42H33IN4O3S — CID 71143567

IUPAC6-iodo-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(N2Cc4ccc(I)cc4C2=O)cn3C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C42H33IN4O3S/c1-28(2)51(49,50)35-22-19-29(20-23-35)37-25-44-40-39(45-37)38(46-26-30-18-21-34(43)24-36(30)41(46)48)27-47(40)42(31-12-6-3-7-13-31,32-14-8-4-9-15-32)33-16-10-5-11-17-33/h3-25,27-28H,26H2,1-2H3
InChIKeyWTWJBJSXZFCZTJ-UHFFFAOYSA-N
MW800.72 g/mol
LogP8.89
Rot. Bonds8

About 6-iodo-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one

6-iodo-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one (PubChem CID 71143567) has the molecular formula C42H33IN4O3S and a molecular weight of 800.72 g/mol. Its IUPAC name is 6-iodo-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name6-iodo-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one
PubChem CID71143567
Molecular FormulaC42H33IN4O3S
Molecular Weight800.72 g/mol
Exact Mass800.13
IUPAC Name6-iodo-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(N2Cc4ccc(I)cc4C2=O)cn3C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C42H33IN4O3S/c1-28(2)51(49,50)35-22-19-29(20-23-35)37-25-44-40-39(45-37)38(46-26-30-18-21-34(43)24-36(30)41(46)48)27-47(40)42(31-12-6-3-7-13-31,32-14-8-4-9-15-32)33-16-10-5-11-17-33/h3-25,27-28H,26H2,1-2H3
InChIKeyWTWJBJSXZFCZTJ-UHFFFAOYSA-N
XLogP8.89
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.72
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-iodo-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The IUPAC name of 6-iodo-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one (CID 71143567) is 6-iodo-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one.
What is the SMILES notation for 6-iodo-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The canonical SMILES for 6-iodo-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(N2Cc4ccc(I)cc4C2=O)cn3C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 6-iodo-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The InChIKey is WTWJBJSXZFCZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33IN4O3S/c1-28(2)51(49,50)35-22-19-29(20-23-35)37-25-44-40-39(45-37)38(46-26-30-18-21-34(43)24-36(30)41(46)48)27-47(40)42(31-12-6-3-7-13-31,32-14-8-4-9-15-32)33-16-10-5-11-17-33/h3-25,27-28H,26H2,1-2H3.
What are the key properties of 6-iodo-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
6-iodo-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one has a molecular weight of 800.72 g/mol, XLogP of 8.89, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one is sourced from PubChem (CID 71143567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).