6-bromo-4-chloro-3-(4-chlorophenyl)-3-hydroxy-2-[(5-methyl-2-pyridinyl)methyl]isoindol-1-one

C21H15BrCl2N2O2 — CID 145283241

IUPAC6-bromo-4-chloro-3-(4-chlorophenyl)-3-hydroxy-2-[(5-methyl-2-pyridinyl)methyl]isoindol-1-one
SMILESCc1ccc(CN2C(=O)c3cc(Br)cc(Cl)c3C2(O)c2ccc(Cl)cc2)nc1
InChIInChI=1S/C21H15BrCl2N2O2/c1-12-2-7-16(25-10-12)11-26-20(27)17-8-14(22)9-18(24)19(17)21(26,28)13-3-5-15(23)6-4-13/h2-10,28H,11H2,1H3
InChIKeyJSOLBBNXAUUWJQ-UHFFFAOYSA-N
MW478.17 g/mol
LogP5.31
Rot. Bonds3

About 6-bromo-4-chloro-3-(4-chlorophenyl)-3-hydroxy-2-[(5-methyl-2-pyridinyl)methyl]isoindol-1-one

6-bromo-4-chloro-3-(4-chlorophenyl)-3-hydroxy-2-[(5-methyl-2-pyridinyl)methyl]isoindol-1-one (PubChem CID 145283241) has the molecular formula C21H15BrCl2N2O2 and a molecular weight of 478.17 g/mol. Its IUPAC name is 6-bromo-4-chloro-3-(4-chlorophenyl)-3-hydroxy-2-[(5-methyl-2-pyridinyl)methyl]isoindol-1-one.

Molecular Properties

Compound Name6-bromo-4-chloro-3-(4-chlorophenyl)-3-hydroxy-2-[(5-methyl-2-pyridinyl)methyl]isoindol-1-one
PubChem CID145283241
Molecular FormulaC21H15BrCl2N2O2
Molecular Weight478.17 g/mol
Exact Mass475.97
IUPAC Name6-bromo-4-chloro-3-(4-chlorophenyl)-3-hydroxy-2-[(5-methyl-2-pyridinyl)methyl]isoindol-1-one
SMILESCc1ccc(CN2C(=O)c3cc(Br)cc(Cl)c3C2(O)c2ccc(Cl)cc2)nc1
InChIInChI=1S/C21H15BrCl2N2O2/c1-12-2-7-16(25-10-12)11-26-20(27)17-8-14(22)9-18(24)19(17)21(26,28)13-3-5-15(23)6-4-13/h2-10,28H,11H2,1H3
InChIKeyJSOLBBNXAUUWJQ-UHFFFAOYSA-N
XLogP5.31
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.17
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-chloro-3-(4-chlorophenyl)-3-hydroxy-2-[(5-methyl-2-pyridinyl)methyl]isoindol-1-one?
The IUPAC name of 6-bromo-4-chloro-3-(4-chlorophenyl)-3-hydroxy-2-[(5-methyl-2-pyridinyl)methyl]isoindol-1-one (CID 145283241) is 6-bromo-4-chloro-3-(4-chlorophenyl)-3-hydroxy-2-[(5-methyl-2-pyridinyl)methyl]isoindol-1-one.
What is the SMILES notation for 6-bromo-4-chloro-3-(4-chlorophenyl)-3-hydroxy-2-[(5-methyl-2-pyridinyl)methyl]isoindol-1-one?
The canonical SMILES for 6-bromo-4-chloro-3-(4-chlorophenyl)-3-hydroxy-2-[(5-methyl-2-pyridinyl)methyl]isoindol-1-one is Cc1ccc(CN2C(=O)c3cc(Br)cc(Cl)c3C2(O)c2ccc(Cl)cc2)nc1.
What is the InChIKey of 6-bromo-4-chloro-3-(4-chlorophenyl)-3-hydroxy-2-[(5-methyl-2-pyridinyl)methyl]isoindol-1-one?
The InChIKey is JSOLBBNXAUUWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrCl2N2O2/c1-12-2-7-16(25-10-12)11-26-20(27)17-8-14(22)9-18(24)19(17)21(26,28)13-3-5-15(23)6-4-13/h2-10,28H,11H2,1H3.
What are the key properties of 6-bromo-4-chloro-3-(4-chlorophenyl)-3-hydroxy-2-[(5-methyl-2-pyridinyl)methyl]isoindol-1-one?
6-bromo-4-chloro-3-(4-chlorophenyl)-3-hydroxy-2-[(5-methyl-2-pyridinyl)methyl]isoindol-1-one has a molecular weight of 478.17 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-chloro-3-(4-chlorophenyl)-3-hydroxy-2-[(5-methyl-2-pyridinyl)methyl]isoindol-1-one is sourced from PubChem (CID 145283241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).