1-oxo-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindole-5-carbonitrile

C43H33N5O3S — CID 71143555

IUPAC1-oxo-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindole-5-carbonitrile
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3c(n2)c(N2Cc4cc(C#N)ccc4C2=O)cn3C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C43H33N5O3S/c1-29(2)52(50,51)36-21-19-31(20-22-36)38-26-45-41-40(46-38)39(47-27-32-24-30(25-44)18-23-37(32)42(47)49)28-48(41)43(33-12-6-3-7-13-33,34-14-8-4-9-15-34)35-16-10-5-11-17-35/h3-24,26,28-29H,27H2,1-2H3
InChIKeyMFQUDXXRYKNVSH-UHFFFAOYSA-N
MW699.84 g/mol
LogP8.15
Rot. Bonds8

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

1-oxo-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindole-5-carbonitrile (PubChem CID 71143555) has the molecular formula C43H33N5O3S and a molecular weight of 699.84 g/mol. Its IUPAC name is 1-oxo-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindole-5-carbonitrile.

Molecular Properties

Compound Name1-oxo-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindole-5-carbonitrile
PubChem CID71143555
Molecular FormulaC43H33N5O3S
Molecular Weight699.84 g/mol
Exact Mass699.23
IUPAC Name1-oxo-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindole-5-carbonitrile
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3c(n2)c(N2Cc4cc(C#N)ccc4C2=O)cn3C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C43H33N5O3S/c1-29(2)52(50,51)36-21-19-31(20-22-36)38-26-45-41-40(46-38)39(47-27-32-24-30(25-44)18-23-37(32)42(47)49)28-48(41)43(33-12-6-3-7-13-33,34-14-8-4-9-15-34)35-16-10-5-11-17-35/h3-24,26,28-29H,27H2,1-2H3
InChIKeyMFQUDXXRYKNVSH-UHFFFAOYSA-N
XLogP8.15
TPSA108.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.84
LogP ≤ 58.15
H-Bond Donors ≤ 50
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 1-oxo-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindole-5-carbonitrile?
The IUPAC name of 1-oxo-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindole-5-carbonitrile (CID 71143555) is 1-oxo-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindole-5-carbonitrile.
What is the SMILES notation for 1-oxo-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindole-5-carbonitrile?
The canonical SMILES for 1-oxo-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindole-5-carbonitrile is CC(C)S(=O)(=O)c1ccc(-c2cnc3c(n2)c(N2Cc4cc(C#N)ccc4C2=O)cn3C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-oxo-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindole-5-carbonitrile?
The InChIKey is MFQUDXXRYKNVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H33N5O3S/c1-29(2)52(50,51)36-21-19-31(20-22-36)38-26-45-41-40(46-38)39(47-27-32-24-30(25-44)18-23-37(32)42(47)49)28-48(41)43(33-12-6-3-7-13-33,34-14-8-4-9-15-34)35-16-10-5-11-17-35/h3-24,26,28-29H,27H2,1-2H3.
What are the key properties of 1-oxo-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindole-5-carbonitrile?
1-oxo-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindole-5-carbonitrile has a molecular weight of 699.84 g/mol, XLogP of 8.15, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-2-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindole-5-carbonitrile is sourced from PubChem (CID 71143555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).