3-[1H-indol-3-yl(4-methoxyphenyl)methyl]-1H-indole

• ChemBase ID: 153237
• Molecular Formular: C24H20N2O
• Molecular Mass: 352.4284
• Monoisotopic Mass: 352.15756327
• SMILES: COc1ccc(cc1)C(c1c[nH]c2c1cccc2)c1c[nH]c2c1cccc2
• Canonical SMILES: COc1ccc(cc1)C(c1c[nH]c2c1cccc2)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H20N2O/c1-27-17-12-10-16(11-13-17)24(20-14-25-22-8-4-2-6-18(20)22)21-15-26-23-9-5-3-7-19(21)23/h2-15,24-26H,1H3
• InChIKey: ZCCMKJAXOIFTHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1H-indol-3-yl(4-methoxyphenyl)methyl]-1H-indole
• IUPAC Traditional name: 3-[1H-indol-3-yl(4-methoxyphenyl)methyl]-1H-indole
• Synonyms: 1,1-bis(3′-Indolyl)-1-(p-methoxyphenyl)methane; 3,3′-[(4-Methoxyphenyl)methylene]bis-1H-indole; DIM-C-pPhOCH3

Database IDs

• CAS Number: 33985-68-1
• MDL Number: MFCD01217840
• PubChem SID: 162247376
• PubChem CID: 11371604

CALCULATED PROPERTIES

• Acid pKa: 16.064808
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 5.525716
• LogD (pH = 7.4): 5.525716
• Log P: 5.525716
• Molar Refractivity: 109.075 cm^3
• Polarizability: 44.40305 Å^3
• Polar Surface Area: 40.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: ≥30 mg/mL
• Apperance: off-white to light yellow powder

Safety Information

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

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C24H20N2O

DETAILS

Sigma Aldrich - D7946

Biochem/physiol Actions
DIM-C-pPhOCH3 is a Nerve Growth Factor-Induced Bα (NGFI-Bα, Nur77) agonist