2-benzyl-3-(4-bromo-3-methylanilino)-3H-isoindol-1-one

C22H19BrN2O — CID 20866710

IUPAC2-benzyl-3-(4-bromo-3-methylanilino)-3H-isoindol-1-one
SMILESCc1cc(NC2c3ccccc3C(=O)N2Cc2ccccc2)ccc1Br
InChIInChI=1S/C22H19BrN2O/c1-15-13-17(11-12-20(15)23)24-21-18-9-5-6-10-19(18)22(26)25(21)14-16-7-3-2-4-8-16/h2-13,21,24H,14H2,1H3
InChIKeyMUWMIRPBSLNKMY-UHFFFAOYSA-N
MW407.31 g/mol
LogP5.52
Rot. Bonds4

About 2-benzyl-3-(4-bromo-3-methylanilino)-3H-isoindol-1-one

2-benzyl-3-(4-bromo-3-methylanilino)-3H-isoindol-1-one (PubChem CID 20866710) has the molecular formula C22H19BrN2O and a molecular weight of 407.31 g/mol. Its IUPAC name is 2-benzyl-3-(4-bromo-3-methylanilino)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-benzyl-3-(4-bromo-3-methylanilino)-3H-isoindol-1-one
PubChem CID20866710
Molecular FormulaC22H19BrN2O
Molecular Weight407.31 g/mol
Exact Mass406.07
IUPAC Name2-benzyl-3-(4-bromo-3-methylanilino)-3H-isoindol-1-one
SMILESCc1cc(NC2c3ccccc3C(=O)N2Cc2ccccc2)ccc1Br
InChIInChI=1S/C22H19BrN2O/c1-15-13-17(11-12-20(15)23)24-21-18-9-5-6-10-19(18)22(26)25(21)14-16-7-3-2-4-8-16/h2-13,21,24H,14H2,1H3
InChIKeyMUWMIRPBSLNKMY-UHFFFAOYSA-N
XLogP5.52
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.31
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-(4-bromo-3-methylanilino)-3H-isoindol-1-one?
The IUPAC name of 2-benzyl-3-(4-bromo-3-methylanilino)-3H-isoindol-1-one (CID 20866710) is 2-benzyl-3-(4-bromo-3-methylanilino)-3H-isoindol-1-one.
What is the SMILES notation for 2-benzyl-3-(4-bromo-3-methylanilino)-3H-isoindol-1-one?
The canonical SMILES for 2-benzyl-3-(4-bromo-3-methylanilino)-3H-isoindol-1-one is Cc1cc(NC2c3ccccc3C(=O)N2Cc2ccccc2)ccc1Br.
What is the InChIKey of 2-benzyl-3-(4-bromo-3-methylanilino)-3H-isoindol-1-one?
The InChIKey is MUWMIRPBSLNKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN2O/c1-15-13-17(11-12-20(15)23)24-21-18-9-5-6-10-19(18)22(26)25(21)14-16-7-3-2-4-8-16/h2-13,21,24H,14H2,1H3.
What are the key properties of 2-benzyl-3-(4-bromo-3-methylanilino)-3H-isoindol-1-one?
2-benzyl-3-(4-bromo-3-methylanilino)-3H-isoindol-1-one has a molecular weight of 407.31 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-(4-bromo-3-methylanilino)-3H-isoindol-1-one is sourced from PubChem (CID 20866710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).