[5-bromo-3-(cyclohexylcarbamoyl)-1-methyl-2-oxoindol-3-yl] benzoate

C23H23BrN2O4 — CID 102206061

IUPAC[5-bromo-3-(cyclohexylcarbamoyl)-1-methyl-2-oxoindol-3-yl] benzoate
SMILESCN1C(=O)C(OC(=O)c2ccccc2)(C(=O)NC2CCCCC2)c2cc(Br)ccc21
InChIInChI=1S/C23H23BrN2O4/c1-26-19-13-12-16(24)14-18(19)23(22(26)29,21(28)25-17-10-6-3-7-11-17)30-20(27)15-8-4-2-5-9-15/h2,4-5,8-9,12-14,17H,3,6-7,10-11H2,1H3,(H,25,28)
InChIKeyJALUBGADTYTSFX-UHFFFAOYSA-N
MW471.35 g/mol
LogP3.93
Rot. Bonds4

About [5-bromo-3-(cyclohexylcarbamoyl)-1-methyl-2-oxoindol-3-yl] benzoate

[5-bromo-3-(cyclohexylcarbamoyl)-1-methyl-2-oxoindol-3-yl] benzoate (PubChem CID 102206061) has the molecular formula C23H23BrN2O4 and a molecular weight of 471.35 g/mol. Its IUPAC name is [5-bromo-3-(cyclohexylcarbamoyl)-1-methyl-2-oxoindol-3-yl] benzoate.

Molecular Properties

Compound Name[5-bromo-3-(cyclohexylcarbamoyl)-1-methyl-2-oxoindol-3-yl] benzoate
PubChem CID102206061
Molecular FormulaC23H23BrN2O4
Molecular Weight471.35 g/mol
Exact Mass470.08
IUPAC Name[5-bromo-3-(cyclohexylcarbamoyl)-1-methyl-2-oxoindol-3-yl] benzoate
SMILESCN1C(=O)C(OC(=O)c2ccccc2)(C(=O)NC2CCCCC2)c2cc(Br)ccc21
InChIInChI=1S/C23H23BrN2O4/c1-26-19-13-12-16(24)14-18(19)23(22(26)29,21(28)25-17-10-6-3-7-11-17)30-20(27)15-8-4-2-5-9-15/h2,4-5,8-9,12-14,17H,3,6-7,10-11H2,1H3,(H,25,28)
InChIKeyJALUBGADTYTSFX-UHFFFAOYSA-N
XLogP3.93
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.35
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-bromo-3-(cyclohexylcarbamoyl)-1-methyl-2-oxoindol-3-yl] benzoate?
The IUPAC name of [5-bromo-3-(cyclohexylcarbamoyl)-1-methyl-2-oxoindol-3-yl] benzoate (CID 102206061) is [5-bromo-3-(cyclohexylcarbamoyl)-1-methyl-2-oxoindol-3-yl] benzoate.
What is the SMILES notation for [5-bromo-3-(cyclohexylcarbamoyl)-1-methyl-2-oxoindol-3-yl] benzoate?
The canonical SMILES for [5-bromo-3-(cyclohexylcarbamoyl)-1-methyl-2-oxoindol-3-yl] benzoate is CN1C(=O)C(OC(=O)c2ccccc2)(C(=O)NC2CCCCC2)c2cc(Br)ccc21.
What is the InChIKey of [5-bromo-3-(cyclohexylcarbamoyl)-1-methyl-2-oxoindol-3-yl] benzoate?
The InChIKey is JALUBGADTYTSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN2O4/c1-26-19-13-12-16(24)14-18(19)23(22(26)29,21(28)25-17-10-6-3-7-11-17)30-20(27)15-8-4-2-5-9-15/h2,4-5,8-9,12-14,17H,3,6-7,10-11H2,1H3,(H,25,28).
What are the key properties of [5-bromo-3-(cyclohexylcarbamoyl)-1-methyl-2-oxoindol-3-yl] benzoate?
[5-bromo-3-(cyclohexylcarbamoyl)-1-methyl-2-oxoindol-3-yl] benzoate has a molecular weight of 471.35 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-3-(cyclohexylcarbamoyl)-1-methyl-2-oxoindol-3-yl] benzoate is sourced from PubChem (CID 102206061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).