2-(1H-indol-2-yl)-1H-indole

• ChemBase ID: 22391
• Molecular Formular: C16H12N2
• Molecular Mass: 232.27988
• Monoisotopic Mass: 232.10004839
• SMILES: c1ccc2c(c1)cc([nH]2)c1[nH]c2c(c1)cccc2
• Canonical SMILES: c1ccc2c(c1)[nH]c(c2)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C16H12N2/c1-3-7-13-11(5-1)9-15(17-13)16-10-12-6-2-4-8-14(12)18-16/h1-10,17-18H
• InChIKey: FFBLFXFOMFDJLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-2-yl)-1H-indole
• IUPAC Traditional name: 2-(1H-indol-2-yl)-1H-indole
• Synonyms: 2,2'-Biindolyl

Database IDs

• CAS Number: 40899-99-8
• MDL Number: MFCD09839789
• PubChem SID: 160985698
• PubChem CID: 11020756

CALCULATED PROPERTIES

• Acid pKa: 14.53726
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 3.6579974
• LogD (pH = 7.4): 3.6579974
• Log P: 3.6579974
• Molar Refractivity: 73.1222 cm^3
• Polarizability: 32.06673 Å^3
• Polar Surface Area: 31.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: false

Product Information

• Purity: 97%