2-(1H-indol-2-yl)(1,2-13C2)ethane(15N)nitrile

• ChemBase ID: 171596
• Molecular Formular: C10H8N2
• Molecular Mass: 159.16263857
• Monoisotopic Mass: 159.07249284
• SMILES: c1cccc2c1[nH]c(c2)[13CH2][13C]#[15N]
• Canonical SMILES: [15N]#[13C][13CH2]c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C10H8N2/c11-6-5-9-7-8-3-1-2-4-10(8)12-9/h1-4,7,12H,5H2/i5+1,6+1,11+1
• InChIKey: RORMSTAFXZRNGK-GNESYAQQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-2-yl)(1,2-^1^3C₂)ethane(^1^5N)nitrile
• IUPAC Traditional name: 2-(1H-indol-2-yl)(1,2-^1^3C₂)ethane(^1^5N)nitrile
• Synonyms: 1H-Indole-2-acetonitrile-13C2, 15N; 2-(Cyanomethyl)indole-13C2, 15N; Indol-2-ylacetonitrile-13C2, 15N; Indole-2-acetonitrile-13C2, 15N

Database IDs

• PubChem SID: 164227506
• PubChem CID: 46781954

CALCULATED PROPERTIES

• Acid pKa: 13.76029
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6877061
• LogD (pH = 7.4): 1.6877059
• Log P: 1.6877061
• Molar Refractivity: 47.3089 cm^3
• Polarizability: 19.112423 Å^3
• Polar Surface Area: 39.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Brown Solid