3-formyl-1H-indole-7-carbonitrile

• ChemBase ID: 53098
• Molecular Formular: C10H6N2O
• Molecular Mass: 170.16744
• Monoisotopic Mass: 170.04801282
• SMILES: c1ccc2c(c1C#N)[nH]cc2C=O
• Canonical SMILES: O=Cc1c[nH]c2c1cccc2C#N
• InChI: InChI=1S/C10H6N2O/c11-4-7-2-1-3-9-8(6-13)5-12-10(7)9/h1-3,5-6,12H
• InChIKey: WFXZKENGRJYLOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-formyl-1H-indole-7-carbonitrile
• IUPAC Traditional name: 3-formyl-1H-indole-7-carbonitrile
• Synonyms: 3-Formyl-1H-indole-7-carbonitrile

Database IDs

• CAS Number: 467451-63-4
• MDL Number: MFCD11110373
• PubChem SID: 162057861
• PubChem CID: 21071533

CALCULATED PROPERTIES

• Acid pKa: 12.064984
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6406063
• LogD (pH = 7.4): 1.6405973
• Log P: 1.6406063
• Molar Refractivity: 49.4501 cm^3
• Polarizability: 19.280994 Å^3
• Polar Surface Area: 56.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%