2-(2-bromo-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-7-chloro-3H-isoindol-1-one

C33H22BrClN4O — CID 86676508

IUPAC2-(2-bromo-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-7-chloro-3H-isoindol-1-one
SMILESO=C1c2c(Cl)cccc2CN1c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ncc(Br)nc12
InChIInChI=1S/C33H22BrClN4O/c34-28-19-36-31-30(37-28)27(38-20-22-11-10-18-26(35)29(22)32(38)40)21-39(31)33(23-12-4-1-5-13-23,24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-19,21H,20H2
InChIKeyCVRADRCYYQMYBX-UHFFFAOYSA-N
MW605.92 g/mol
LogP7.85
Rot. Bonds5

About 2-(2-bromo-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-7-chloro-3H-isoindol-1-one

2-(2-bromo-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-7-chloro-3H-isoindol-1-one (PubChem CID 86676508) has the molecular formula C33H22BrClN4O and a molecular weight of 605.92 g/mol. Its IUPAC name is 2-(2-bromo-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-7-chloro-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(2-bromo-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-7-chloro-3H-isoindol-1-one
PubChem CID86676508
Molecular FormulaC33H22BrClN4O
Molecular Weight605.92 g/mol
Exact Mass604.07
IUPAC Name2-(2-bromo-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-7-chloro-3H-isoindol-1-one
SMILESO=C1c2c(Cl)cccc2CN1c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ncc(Br)nc12
InChIInChI=1S/C33H22BrClN4O/c34-28-19-36-31-30(37-28)27(38-20-22-11-10-18-26(35)29(22)32(38)40)21-39(31)33(23-12-4-1-5-13-23,24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-19,21H,20H2
InChIKeyCVRADRCYYQMYBX-UHFFFAOYSA-N
XLogP7.85
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.92
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-bromo-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-7-chloro-3H-isoindol-1-one?
The IUPAC name of 2-(2-bromo-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-7-chloro-3H-isoindol-1-one (CID 86676508) is 2-(2-bromo-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-7-chloro-3H-isoindol-1-one.
What is the SMILES notation for 2-(2-bromo-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-7-chloro-3H-isoindol-1-one?
The canonical SMILES for 2-(2-bromo-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-7-chloro-3H-isoindol-1-one is O=C1c2c(Cl)cccc2CN1c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ncc(Br)nc12.
What is the InChIKey of 2-(2-bromo-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-7-chloro-3H-isoindol-1-one?
The InChIKey is CVRADRCYYQMYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22BrClN4O/c34-28-19-36-31-30(37-28)27(38-20-22-11-10-18-26(35)29(22)32(38)40)21-39(31)33(23-12-4-1-5-13-23,24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-19,21H,20H2.
What are the key properties of 2-(2-bromo-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-7-chloro-3H-isoindol-1-one?
2-(2-bromo-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-7-chloro-3H-isoindol-1-one has a molecular weight of 605.92 g/mol, XLogP of 7.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-7-chloro-3H-isoindol-1-one is sourced from PubChem (CID 86676508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).