3-bromo-N-(2-ethyl-1,3-dihydroisoindol-5-yl)benzamide

C17H17BrN2O — CID 73333323

IUPAC3-bromo-N-(2-ethyl-1,3-dihydroisoindol-5-yl)benzamide
SMILESCCN1Cc2ccc(NC(=O)c3cccc(Br)c3)cc2C1
InChIInChI=1S/C17H17BrN2O/c1-2-20-10-13-6-7-16(9-14(13)11-20)19-17(21)12-4-3-5-15(18)8-12/h3-9H,2,10-11H2,1H3,(H,19,21)
InChIKeyVWTIJRFQYZAZLL-UHFFFAOYSA-N
MW345.24 g/mol
LogP4.04
Rot. Bonds3

About 3-bromo-N-(2-ethyl-1,3-dihydroisoindol-5-yl)benzamide

3-bromo-N-(2-ethyl-1,3-dihydroisoindol-5-yl)benzamide (PubChem CID 73333323) has the molecular formula C17H17BrN2O and a molecular weight of 345.24 g/mol. Its IUPAC name is 3-bromo-N-(2-ethyl-1,3-dihydroisoindol-5-yl)benzamide.

Molecular Properties

Compound Name3-bromo-N-(2-ethyl-1,3-dihydroisoindol-5-yl)benzamide
PubChem CID73333323
Molecular FormulaC17H17BrN2O
Molecular Weight345.24 g/mol
Exact Mass344.05
IUPAC Name3-bromo-N-(2-ethyl-1,3-dihydroisoindol-5-yl)benzamide
SMILESCCN1Cc2ccc(NC(=O)c3cccc(Br)c3)cc2C1
InChIInChI=1S/C17H17BrN2O/c1-2-20-10-13-6-7-16(9-14(13)11-20)19-17(21)12-4-3-5-15(18)8-12/h3-9H,2,10-11H2,1H3,(H,19,21)
InChIKeyVWTIJRFQYZAZLL-UHFFFAOYSA-N
XLogP4.04
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-ethyl-1,3-dihydroisoindol-5-yl)benzamide?
The IUPAC name of 3-bromo-N-(2-ethyl-1,3-dihydroisoindol-5-yl)benzamide (CID 73333323) is 3-bromo-N-(2-ethyl-1,3-dihydroisoindol-5-yl)benzamide.
What is the SMILES notation for 3-bromo-N-(2-ethyl-1,3-dihydroisoindol-5-yl)benzamide?
The canonical SMILES for 3-bromo-N-(2-ethyl-1,3-dihydroisoindol-5-yl)benzamide is CCN1Cc2ccc(NC(=O)c3cccc(Br)c3)cc2C1.
What is the InChIKey of 3-bromo-N-(2-ethyl-1,3-dihydroisoindol-5-yl)benzamide?
The InChIKey is VWTIJRFQYZAZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O/c1-2-20-10-13-6-7-16(9-14(13)11-20)19-17(21)12-4-3-5-15(18)8-12/h3-9H,2,10-11H2,1H3,(H,19,21).
What are the key properties of 3-bromo-N-(2-ethyl-1,3-dihydroisoindol-5-yl)benzamide?
3-bromo-N-(2-ethyl-1,3-dihydroisoindol-5-yl)benzamide has a molecular weight of 345.24 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-ethyl-1,3-dihydroisoindol-5-yl)benzamide is sourced from PubChem (CID 73333323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).