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

C42H34N4O3S — CID 71249106

IUPAC2-[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(N2Cc4ccccc4C2=O)cn3C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C42H34N4O3S/c1-29(2)50(48,49)35-24-22-30(23-25-35)37-26-43-40-39(44-37)38(45-27-31-14-12-13-21-36(31)41(45)47)28-46(40)42(32-15-6-3-7-16-32,33-17-8-4-9-18-33)34-19-10-5-11-20-34/h3-26,28-29H,27H2,1-2H3
InChIKeyZARPHGCEAFABOY-UHFFFAOYSA-N
MW674.83 g/mol
LogP8.28
Rot. Bonds8

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

2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one (PubChem CID 71249106) has the molecular formula C42H34N4O3S and a molecular weight of 674.83 g/mol. Its IUPAC name is 2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one
PubChem CID71249106
Molecular FormulaC42H34N4O3S
Molecular Weight674.83 g/mol
Exact Mass674.24
IUPAC Name2-[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(N2Cc4ccccc4C2=O)cn3C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C42H34N4O3S/c1-29(2)50(48,49)35-24-22-30(23-25-35)37-26-43-40-39(44-37)38(45-27-31-14-12-13-21-36(31)41(45)47)28-46(40)42(32-15-6-3-7-16-32,33-17-8-4-9-18-33)34-19-10-5-11-20-34/h3-26,28-29H,27H2,1-2H3
InChIKeyZARPHGCEAFABOY-UHFFFAOYSA-N
XLogP8.28
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.83
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one (CID 71249106) is 2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The canonical SMILES for 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(N2Cc4ccccc4C2=O)cn3C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The InChIKey is ZARPHGCEAFABOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34N4O3S/c1-29(2)50(48,49)35-24-22-30(23-25-35)37-26-43-40-39(44-37)38(45-27-31-14-12-13-21-36(31)41(45)47)28-46(40)42(32-15-6-3-7-16-32,33-17-8-4-9-18-33)34-19-10-5-11-20-34/h3-26,28-29H,27H2,1-2H3.
What are the key properties of 2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one has a molecular weight of 674.83 g/mol, XLogP of 8.28, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one is sourced from PubChem (CID 71249106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).