3-(1H-indol-3-yl)-1H-indole

• ChemBase ID: 58440
• Molecular Formular: C16H12N2
• Molecular Mass: 232.27988
• Monoisotopic Mass: 232.10004839
• SMILES: c1ccc2c(c1)c(c[nH]2)c1c[nH]c2ccccc12
• Canonical SMILES: c1ccc2c(c1)c(c[nH]2)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C16H12N2/c1-3-7-15-11(5-1)13(9-17-15)14-10-18-16-8-4-2-6-12(14)16/h1-10,17-18H
• InChIKey: WHJMXLYLQPXPSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indol-3-yl)-1H-indole
• IUPAC Traditional name: 3-(1H-indol-3-yl)-1H-indole
• Synonyms: 1H,1'H-3,3'-Biindole

Database IDs

• CAS Number: 13637-37-1
• MDL Number: MFCD01321109
• PubChem SID: 162063203
• PubChem CID: 283351

CALCULATED PROPERTIES

• Acid pKa: 15.360207
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 3.817995
• LogD (pH = 7.4): 3.817995
• Log P: 3.817995
• Molar Refractivity: 73.3672 cm^3
• Polarizability: 32.087616 Å^3
• Polar Surface Area: 31.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false