5-amino-1H-indole-3-carbonitrile

• ChemBase ID: 286830
• Molecular Formular: C9H7N3
• Molecular Mass: 157.17198
• Monoisotopic Mass: 157.06399724
• SMILES: N#Cc1c[nH]c2c1cc(N)cc2
• Canonical SMILES: N#Cc1c[nH]c2c1cc(N)cc2
• InChI: InChI=1S/C9H7N3/c10-4-6-5-12-9-2-1-7(11)3-8(6)9/h1-3,5,12H,11H2
• InChIKey: HQJKORKNJCYTNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1H-indole-3-carbonitrile
• IUPAC Traditional name: 5-amino-1H-indole-3-carbonitrile
• Synonyms: 5-Amino-1H-indole-3-carbonitrile

Database IDs

• CAS Number: 159768-57-7
• PubChem SID: 180672361
• PubChem CID: 23366725

CALCULATED PROPERTIES

• Acid pKa: 14.735433
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0965419
• LogD (pH = 7.4): 1.0991447
• Log P: 1.0991781
• Molar Refractivity: 47.5665 cm^3
• Polarizability: 18.535292 Å^3
• Polar Surface Area: 65.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%