3-(4-bromo-3-methylanilino)-2-(5-chloro-2-pyridinyl)-3H-isoindol-1-one

C20H15BrClN3O — CID 20866718

IUPAC3-(4-bromo-3-methylanilino)-2-(5-chloro-2-pyridinyl)-3H-isoindol-1-one
SMILESCc1cc(NC2c3ccccc3C(=O)N2c2ccc(Cl)cn2)ccc1Br
InChIInChI=1S/C20H15BrClN3O/c1-12-10-14(7-8-17(12)21)24-19-15-4-2-3-5-16(15)20(26)25(19)18-9-6-13(22)11-23-18/h2-11,19,24H,1H3
InChIKeyIVRGKAMDIACCMD-UHFFFAOYSA-N
MW428.72 g/mol
LogP5.58
Rot. Bonds3

About 3-(4-bromo-3-methylanilino)-2-(5-chloro-2-pyridinyl)-3H-isoindol-1-one

3-(4-bromo-3-methylanilino)-2-(5-chloro-2-pyridinyl)-3H-isoindol-1-one (PubChem CID 20866718) has the molecular formula C20H15BrClN3O and a molecular weight of 428.72 g/mol. Its IUPAC name is 3-(4-bromo-3-methylanilino)-2-(5-chloro-2-pyridinyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name3-(4-bromo-3-methylanilino)-2-(5-chloro-2-pyridinyl)-3H-isoindol-1-one
PubChem CID20866718
Molecular FormulaC20H15BrClN3O
Molecular Weight428.72 g/mol
Exact Mass427.01
IUPAC Name3-(4-bromo-3-methylanilino)-2-(5-chloro-2-pyridinyl)-3H-isoindol-1-one
SMILESCc1cc(NC2c3ccccc3C(=O)N2c2ccc(Cl)cn2)ccc1Br
InChIInChI=1S/C20H15BrClN3O/c1-12-10-14(7-8-17(12)21)24-19-15-4-2-3-5-16(15)20(26)25(19)18-9-6-13(22)11-23-18/h2-11,19,24H,1H3
InChIKeyIVRGKAMDIACCMD-UHFFFAOYSA-N
XLogP5.58
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.72
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-methylanilino)-2-(5-chloro-2-pyridinyl)-3H-isoindol-1-one?
The IUPAC name of 3-(4-bromo-3-methylanilino)-2-(5-chloro-2-pyridinyl)-3H-isoindol-1-one (CID 20866718) is 3-(4-bromo-3-methylanilino)-2-(5-chloro-2-pyridinyl)-3H-isoindol-1-one.
What is the SMILES notation for 3-(4-bromo-3-methylanilino)-2-(5-chloro-2-pyridinyl)-3H-isoindol-1-one?
The canonical SMILES for 3-(4-bromo-3-methylanilino)-2-(5-chloro-2-pyridinyl)-3H-isoindol-1-one is Cc1cc(NC2c3ccccc3C(=O)N2c2ccc(Cl)cn2)ccc1Br.
What is the InChIKey of 3-(4-bromo-3-methylanilino)-2-(5-chloro-2-pyridinyl)-3H-isoindol-1-one?
The InChIKey is IVRGKAMDIACCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrClN3O/c1-12-10-14(7-8-17(12)21)24-19-15-4-2-3-5-16(15)20(26)25(19)18-9-6-13(22)11-23-18/h2-11,19,24H,1H3.
What are the key properties of 3-(4-bromo-3-methylanilino)-2-(5-chloro-2-pyridinyl)-3H-isoindol-1-one?
3-(4-bromo-3-methylanilino)-2-(5-chloro-2-pyridinyl)-3H-isoindol-1-one has a molecular weight of 428.72 g/mol, XLogP of 5.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-methylanilino)-2-(5-chloro-2-pyridinyl)-3H-isoindol-1-one is sourced from PubChem (CID 20866718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).