3-formyl-1H-indole-4-carbonitrile

• ChemBase ID: 121145
• Molecular Formular: C10H6N2O
• Molecular Mass: 170.16744
• Monoisotopic Mass: 170.04801282
• SMILES: c1(c[nH]c2c1c(C#N)ccc2)C=O
• Canonical SMILES: O=Cc1c[nH]c2c1c(C#N)ccc2
• InChI: InChI=1S/C10H6N2O/c11-4-7-2-1-3-9-10(7)8(6-13)5-12-9/h1-3,5-6,12H
• InChIKey: UEKTZTWPXLKXBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-formyl-1H-indole-4-carbonitrile
• IUPAC Traditional name: 3-formyl-1H-indole-4-carbonitrile
• Synonyms: 3-formyl-1H-indole-4-carbonitrile

Database IDs

• PubChem SID: 162215498
• PubChem CID: 13978434

CALCULATED PROPERTIES

• Acid pKa: 12.803497
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6406063
• LogD (pH = 7.4): 1.6406047
• Log P: 1.6406063
• Molar Refractivity: 49.4501 cm^3
• Polarizability: 19.280285 Å^3
• Polar Surface Area: 56.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true