7-amino-4-methyl-1H-indole-3-carbonitrile

• ChemBase ID: 289920
• Molecular Formular: C10H9N3
• Molecular Mass: 171.19856
• Monoisotopic Mass: 171.0796473
• SMILES: N#Cc1c[nH]c2c1c(C)ccc2N
• Canonical SMILES: N#Cc1c[nH]c2c1c(C)ccc2N
• InChI: InChI=1S/C10H9N3/c1-6-2-3-8(12)10-9(6)7(4-11)5-13-10/h2-3,5,13H,12H2,1H3
• InChIKey: SHVBJIBHAKCNMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-4-methyl-1H-indole-3-carbonitrile
• IUPAC Traditional name: 7-amino-4-methyl-1H-indole-3-carbonitrile
• Synonyms: 7-Amino-4-methyl-1H-indole-3-carbonitrile

Database IDs

• CAS Number: 289483-87-0
• PubChem SID: 180675451
• PubChem CID: 11715247

CALCULATED PROPERTIES

• Acid pKa: 14.960426
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4895984
• LogD (pH = 7.4): 1.6108098
• Log P: 1.6125995
• Molar Refractivity: 52.6077 cm^3
• Polarizability: 20.304705 Å^3
• Polar Surface Area: 65.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%