3-{2,8-dimethyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-5-yl}propanenitrile

• ChemBase ID: 183490
• Molecular Formular: C16H19N3
• Molecular Mass: 253.34216
• Monoisotopic Mass: 253.15789762
• SMILES: c12c(n(c3c1cc(cc3)C)CCC#N)CCN(C2)C
• Canonical SMILES: N#CCCn1c2ccc(cc2c2c1CCN(C2)C)C
• InChI: InChI=1S/C16H19N3/c1-12-4-5-15-13(10-12)14-11-18(2)9-6-16(14)19(15)8-3-7-17/h4-5,10H,3,6,8-9,11H2,1-2H3
• InChIKey: DFYXVIAMHBGWFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2,8-dimethyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-5-yl}propanenitrile
• IUPAC Traditional name: 3-{2,8-dimethyl-1H,3H,4H-pyrido[4,3-b]indol-5-yl}propanenitrile

Database IDs

• PubChem SID: 164239400
• PubChem CID: 1770823

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.3487157
• LogD (pH = 7.4): 1.9478776
• Log P: 2.254635
• Molar Refractivity: 78.6859 cm^3
• Polarizability: 30.797285 Å^3
• Polar Surface Area: 31.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds