4-[(E)-2-{9H-pyrido[3,4-b]indol-1-yl}ethenyl]benzonitrile

• ChemBase ID: 209428
• Molecular Formular: C20H13N3
• Molecular Mass: 295.33732
• Monoisotopic Mass: 295.11094743
• SMILES: [nH]1c2c(c3c1cccc3)ccnc2/C=C/c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)/C=C/c1nccc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C20H13N3/c21-13-15-7-5-14(6-8-15)9-10-19-20-17(11-12-22-19)16-3-1-2-4-18(16)23-20/h1-12,23H/b10-9+
• InChIKey: OULZBBSNLCKHRZ-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(E)-2-{9H-pyrido[3,4-b]indol-1-yl}ethenyl]benzonitrile
• IUPAC Traditional name: 4-[(E)-2-{9H-pyrido[3,4-b]indol-1-yl}ethenyl]benzonitrile

Database IDs

• PubChem SID: 164265338
• PubChem CID: 6216739

CALCULATED PROPERTIES

• Acid pKa: 13.240672
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2072697
• LogD (pH = 7.4): 4.3014555
• Log P: 4.3028116
• Molar Refractivity: 92.0446 cm^3
• Polarizability: 37.37525 Å^3
• Polar Surface Area: 52.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds