{[1-(methylsulfanyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]amino}carbonitrile

• ChemBase ID: 219900
• Molecular Formular: C13H14N4S
• Molecular Mass: 258.34206
• Monoisotopic Mass: 258.09391747
• SMILES: c12C(NC#N)(NCCc2c2c([nH]1)cccc2)SC
• Canonical SMILES: N#CNC1(SC)NCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C13H14N4S/c1-18-13(16-8-14)12-10(6-7-15-13)9-4-2-3-5-11(9)17-12/h2-5,15-17H,6-7H2,1H3
• InChIKey: GMZYYHOFNRVXIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-(methylsulfanyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]amino}carbonitrile
• IUPAC Traditional name: [1-(methylsulfanyl)-2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]aminocarbonitrile

Database IDs

• PubChem SID: 164275810
• PubChem CID: 17020171

CALCULATED PROPERTIES

• Acid pKa: 15.709308
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.5810778
• LogD (pH = 7.4): 2.5813007
• Log P: 2.5813036
• Molar Refractivity: 75.1283 cm^3
• Polarizability: 29.517082 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds