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

• ChemBase ID: 210666
• Molecular Formular: C19H13N3O2
• Molecular Mass: 315.32542
• Monoisotopic Mass: 315.10077667
• SMILES: [nH]1c2c(c3c1cccc3)ccnc2/C=C/c1ccc(ON=O)cc1
• Canonical SMILES: O=NOc1ccc(cc1)/C=C/c1nccc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C19H13N3O2/c23-22-24-14-8-5-13(6-9-14)7-10-18-19-16(11-12-20-18)15-3-1-2-4-17(15)21-19/h1-12,21H/b10-7+
• InChIKey: KRWNXUDFGCIDKG-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266576
• PubChem CID: 6216895

CALCULATED PROPERTIES

• Acid pKa: 13.240736
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.579944
• LogD (pH = 7.4): 4.67417
• Log P: 4.6755266
• Molar Refractivity: 93.2466 cm^3
• Polarizability: 37.097446 Å^3
• Polar Surface Area: 67.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds