2-(1H-indol-3-ylmethyl)-1H-indole

• ChemBase ID: 289782
• Molecular Formular: C17H14N2
• Molecular Mass: 246.30646
• Monoisotopic Mass: 246.11569846
• SMILES: C(c1cc2c([nH]1)cccc2)c1c[nH]c2c1cccc2
• Canonical SMILES: c1ccc2c(c1)c(c[nH]2)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C17H14N2/c1-3-7-16-12(5-1)9-14(19-16)10-13-11-18-17-8-4-2-6-15(13)17/h1-9,11,18-19H,10H2
• InChIKey: SHXKYUYEFDONQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-3-ylmethyl)-1H-indole
• IUPAC Traditional name: 2-(1H-indol-3-ylmethyl)-1H-indole
• Synonyms: 3-((1H-Indol-2-yl)methyl)-1H-indole

Database IDs

• CAS Number: 114648-66-7
• PubChem SID: 180675313
• PubChem CID: 10900930

CALCULATED PROPERTIES

• Acid pKa: 15.936324
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 4.0266576
• LogD (pH = 7.4): 4.0266576
• Log P: 4.0266576
• Molar Refractivity: 77.9997 cm^3
• Polarizability: 32.33341 Å^3
• Polar Surface Area: 31.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%