N-(4-bromo-3-methylphenyl)-2-cyclohexyl-3-oxo-1H-isoindole-4-carboxamide

C22H23BrN2O2 — CID 24793557

IUPACN-(4-bromo-3-methylphenyl)-2-cyclohexyl-3-oxo-1H-isoindole-4-carboxamide
SMILESCc1cc(NC(=O)c2cccc3c2C(=O)N(C2CCCCC2)C3)ccc1Br
InChIInChI=1S/C22H23BrN2O2/c1-14-12-16(10-11-19(14)23)24-21(26)18-9-5-6-15-13-25(22(27)20(15)18)17-7-3-2-4-8-17/h5-6,9-12,17H,2-4,7-8,13H2,1H3,(H,24,26)
InChIKeyWFKPGCQEKWNGCQ-UHFFFAOYSA-N
MW427.34 g/mol
LogP5.30
Rot. Bonds3

About N-(4-bromo-3-methylphenyl)-2-cyclohexyl-3-oxo-1H-isoindole-4-carboxamide

N-(4-bromo-3-methylphenyl)-2-cyclohexyl-3-oxo-1H-isoindole-4-carboxamide (PubChem CID 24793557) has the molecular formula C22H23BrN2O2 and a molecular weight of 427.34 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-2-cyclohexyl-3-oxo-1H-isoindole-4-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-2-cyclohexyl-3-oxo-1H-isoindole-4-carboxamide
PubChem CID24793557
Molecular FormulaC22H23BrN2O2
Molecular Weight427.34 g/mol
Exact Mass426.09
IUPAC NameN-(4-bromo-3-methylphenyl)-2-cyclohexyl-3-oxo-1H-isoindole-4-carboxamide
SMILESCc1cc(NC(=O)c2cccc3c2C(=O)N(C2CCCCC2)C3)ccc1Br
InChIInChI=1S/C22H23BrN2O2/c1-14-12-16(10-11-19(14)23)24-21(26)18-9-5-6-15-13-25(22(27)20(15)18)17-7-3-2-4-8-17/h5-6,9-12,17H,2-4,7-8,13H2,1H3,(H,24,26)
InChIKeyWFKPGCQEKWNGCQ-UHFFFAOYSA-N
XLogP5.30
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.34
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-2-cyclohexyl-3-oxo-1H-isoindole-4-carboxamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-2-cyclohexyl-3-oxo-1H-isoindole-4-carboxamide (CID 24793557) is N-(4-bromo-3-methylphenyl)-2-cyclohexyl-3-oxo-1H-isoindole-4-carboxamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-2-cyclohexyl-3-oxo-1H-isoindole-4-carboxamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-2-cyclohexyl-3-oxo-1H-isoindole-4-carboxamide is Cc1cc(NC(=O)c2cccc3c2C(=O)N(C2CCCCC2)C3)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-2-cyclohexyl-3-oxo-1H-isoindole-4-carboxamide?
The InChIKey is WFKPGCQEKWNGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN2O2/c1-14-12-16(10-11-19(14)23)24-21(26)18-9-5-6-15-13-25(22(27)20(15)18)17-7-3-2-4-8-17/h5-6,9-12,17H,2-4,7-8,13H2,1H3,(H,24,26).
What are the key properties of N-(4-bromo-3-methylphenyl)-2-cyclohexyl-3-oxo-1H-isoindole-4-carboxamide?
N-(4-bromo-3-methylphenyl)-2-cyclohexyl-3-oxo-1H-isoindole-4-carboxamide has a molecular weight of 427.34 g/mol, XLogP of 5.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-2-cyclohexyl-3-oxo-1H-isoindole-4-carboxamide is sourced from PubChem (CID 24793557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).