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

• ChemBase ID: 221831
• Molecular Formular: C13H13ClN4S
• Molecular Mass: 292.78712
• Monoisotopic Mass: 292.05494512
• SMILES: c12[nH]c3c(c2CCNC1(NC#N)SC)cc(cc3)Cl
• Canonical SMILES: N#CNC1(SC)NCCc2c1[nH]c1c2cc(cc1)Cl
• InChI: InChI=1S/C13H13ClN4S/c1-19-13(17-7-15)12-9(4-5-16-13)10-6-8(14)2-3-11(10)18-12/h2-3,6,16-18H,4-5H2,1H3
• InChIKey: OUAWCRPKOLEIDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277741
• PubChem CID: 25252029

CALCULATED PROPERTIES

• Acid pKa: 15.594543
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.1851242
• LogD (pH = 7.4): 3.1853454
• Log P: 3.1853483
• Molar Refractivity: 79.9331 cm^3
• Polarizability: 31.363827 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