4-amino-1H-indole-6-carbonitrile

• ChemBase ID: 294536
• Molecular Formular: C9H7N3
• Molecular Mass: 157.17198
• Monoisotopic Mass: 157.06399724
• SMILES: N#Cc1cc2c(c(N)c1)cc[nH]2
• Canonical SMILES: N#Cc1cc(N)c2c(c1)[nH]cc2
• InChI: InChI=1S/C9H7N3/c10-5-6-3-8(11)7-1-2-12-9(7)4-6/h1-4,12H,11H2
• InChIKey: ALWCMYAKSPSBAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1H-indole-6-carbonitrile
• IUPAC Traditional name: 4-amino-1H-indole-6-carbonitrile
• Synonyms: 4-Amino-1H-indole-6-carbonitrile

Database IDs

• CAS Number: 885518-39-8
• MDL Number: MFCD07357293
• PubChem SID: 180680067
• PubChem CID: 24728046

CALCULATED PROPERTIES

• Acid pKa: 16.955532
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0990665
• LogD (pH = 7.4): 1.0991766
• Log P: 1.0991781
• Molar Refractivity: 47.5665 cm^3
• Polarizability: 18.532553 Å^3
• Polar Surface Area: 65.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%