2-[5-(2-methoxyphenyl)-1-(2-methylpropyl)-1H-indol-3-yl]acetamide hydrate

• ChemBase ID: 154759
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: CC(C)Cn1cc(c2c1ccc(c2)c1ccccc1OC)CC(=O)N.O
• Canonical SMILES: COc1ccccc1c1ccc2c(c1)c(CC(=O)N)cn2CC(C)C.O
• InChI: InChI=1S/C21H24N2O2.H2O/c1-14(2)12-23-13-16(11-21(22)24)18-10-15(8-9-19(18)23)17-6-4-5-7-20(17)25-3;/h4-10,13-14H,11-12H2,1-3H3,(H2,22,24);1H2
• InChIKey: ZERKAKHVUQMJPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(2-methoxyphenyl)-1-(2-methylpropyl)-1H-indol-3-yl]acetamide hydrate
• IUPAC Traditional name: 2-[5-(2-methoxyphenyl)-1-(2-methylpropyl)indol-3-yl]acetamide hydrate
• Synonyms: 5-(2-methoxyphenyl)-1-(2-methylpropyl)-1H-Indole-3-acetamide Hydrate; D36 hydrate

Database IDs

• MDL Number: MFCD16875421
• PubChem SID: 162248897
• PubChem CID: 71311962

CALCULATED PROPERTIES

• Acid pKa: 16.423634
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8603468
• LogD (pH = 7.4): 3.8603468
• Log P: 3.8603468
• Molar Refractivity: 100.5146 cm^3
• Polarizability: 41.26902 Å^3
• Polar Surface Area: 57.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: >10 mg/mL
• Apperance: white to off-white powder

Safety Information

• Storage Condition: desiccated
• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C21H24N2O2 · xH2O

DETAILS

Sigma Aldrich - D5321

Biochem/physiol Actions
Androgen receptors (ARs) are nuclear hormone receptors/transcription factors.