3-formyl-1H-indole-6-carbonitrile

• ChemBase ID: 123575
• Molecular Formular: C10H6N2O
• Molecular Mass: 170.16744
• Monoisotopic Mass: 170.04801282
• SMILES: [nH]1c2c(c(c1)C=O)ccc(C#N)c2
• Canonical SMILES: O=Cc1c[nH]c2c1ccc(c2)C#N
• InChI: InChI=1S/C10H6N2O/c11-4-7-1-2-9-8(6-13)5-12-10(9)3-7/h1-3,5-6,12H
• InChIKey: KCNWLZZKKCXGOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-formyl-1H-indole-6-carbonitrile
• IUPAC Traditional name: 3-formyl-1H-indole-6-carbonitrile
• Synonyms: 3-formyl-1H-indole-6-carbonitrile

Database IDs

• CAS Number: 83783-33-9
• PubChem SID: 162217928
• PubChem CID: 10749660

CALCULATED PROPERTIES

• Acid pKa: 12.759541
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6406063
• LogD (pH = 7.4): 1.6406045
• Log P: 1.6406063
• Molar Refractivity: 49.4501 cm^3
• Polarizability: 19.277071 Å^3
• Polar Surface Area: 56.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%