2-bromo-5-(5-chloro-2-methylphenyl)-6-(5-chloro-2-pyridinyl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one

C21H18BrCl2N3O — CID 90058431

IUPAC2-bromo-5-(5-chloro-2-methylphenyl)-6-(5-chloro-2-pyridinyl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one
SMILESCc1ccc(Cl)cc1N1C(=O)c2cc(Br)n(C(C)C)c2C1c1ccc(Cl)cn1
InChIInChI=1S/C21H18BrCl2N3O/c1-11(2)26-18(22)9-15-19(26)20(16-7-6-14(24)10-25-16)27(21(15)28)17-8-13(23)5-4-12(17)3/h4-11,20H,1-3H3
InChIKeyDISYCNAMHVVINW-UHFFFAOYSA-N
MW479.21 g/mol
LogP6.59
Rot. Bonds3

About 2-bromo-5-(5-chloro-2-methylphenyl)-6-(5-chloro-2-pyridinyl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one

2-bromo-5-(5-chloro-2-methylphenyl)-6-(5-chloro-2-pyridinyl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one (PubChem CID 90058431) has the molecular formula C21H18BrCl2N3O and a molecular weight of 479.21 g/mol. Its IUPAC name is 2-bromo-5-(5-chloro-2-methylphenyl)-6-(5-chloro-2-pyridinyl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one.

Molecular Properties

Compound Name2-bromo-5-(5-chloro-2-methylphenyl)-6-(5-chloro-2-pyridinyl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one
PubChem CID90058431
Molecular FormulaC21H18BrCl2N3O
Molecular Weight479.21 g/mol
Exact Mass477.00
IUPAC Name2-bromo-5-(5-chloro-2-methylphenyl)-6-(5-chloro-2-pyridinyl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one
SMILESCc1ccc(Cl)cc1N1C(=O)c2cc(Br)n(C(C)C)c2C1c1ccc(Cl)cn1
InChIInChI=1S/C21H18BrCl2N3O/c1-11(2)26-18(22)9-15-19(26)20(16-7-6-14(24)10-25-16)27(21(15)28)17-8-13(23)5-4-12(17)3/h4-11,20H,1-3H3
InChIKeyDISYCNAMHVVINW-UHFFFAOYSA-N
XLogP6.59
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.21
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(5-chloro-2-methylphenyl)-6-(5-chloro-2-pyridinyl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one?
The IUPAC name of 2-bromo-5-(5-chloro-2-methylphenyl)-6-(5-chloro-2-pyridinyl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one (CID 90058431) is 2-bromo-5-(5-chloro-2-methylphenyl)-6-(5-chloro-2-pyridinyl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one.
What is the SMILES notation for 2-bromo-5-(5-chloro-2-methylphenyl)-6-(5-chloro-2-pyridinyl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one?
The canonical SMILES for 2-bromo-5-(5-chloro-2-methylphenyl)-6-(5-chloro-2-pyridinyl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one is Cc1ccc(Cl)cc1N1C(=O)c2cc(Br)n(C(C)C)c2C1c1ccc(Cl)cn1.
What is the InChIKey of 2-bromo-5-(5-chloro-2-methylphenyl)-6-(5-chloro-2-pyridinyl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one?
The InChIKey is DISYCNAMHVVINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrCl2N3O/c1-11(2)26-18(22)9-15-19(26)20(16-7-6-14(24)10-25-16)27(21(15)28)17-8-13(23)5-4-12(17)3/h4-11,20H,1-3H3.
What are the key properties of 2-bromo-5-(5-chloro-2-methylphenyl)-6-(5-chloro-2-pyridinyl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one?
2-bromo-5-(5-chloro-2-methylphenyl)-6-(5-chloro-2-pyridinyl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one has a molecular weight of 479.21 g/mol, XLogP of 6.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(5-chloro-2-methylphenyl)-6-(5-chloro-2-pyridinyl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one is sourced from PubChem (CID 90058431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).