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

• ChemBase ID: 221344
• Molecular Formular: C14H16N4OS
• Molecular Mass: 288.36804
• Monoisotopic Mass: 288.10448215
• SMILES: c12[nH]c3c(c2CCNC1(NC#N)SC)cc(cc3)OC
• Canonical SMILES: N#CNC1(SC)NCCc2c1[nH]c1c2cc(cc1)OC
• InChI: InChI=1S/C14H16N4OS/c1-19-9-3-4-12-11(7-9)10-5-6-16-14(20-2,17-8-15)13(10)18-12/h3-4,7,16-18H,5-6H2,1-2H3
• InChIKey: AALIVZUOTBJNAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[6-methoxy-1-(methylsulfanyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]amino}carbonitrile
• IUPAC Traditional name: [6-methoxy-1-(methylsulfanyl)-2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]aminocarbonitrile

Database IDs

• PubChem SID: 164277254
• PubChem CID: 25252030

CALCULATED PROPERTIES

• Acid pKa: 15.98444
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.4233954
• LogD (pH = 7.4): 2.4236293
• Log P: 2.4236324
• Molar Refractivity: 81.5915 cm^3
• Polarizability: 32.019615 Å^3
• Polar Surface Area: 72.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds