(5Z)-5-[(4-methoxyphenyl)methylidene]-7-methyl-5H-indeno[1,2-b]pyridine hydrochloride

• ChemBase ID: 181755
• Molecular Formular: C21H18ClNO
• Molecular Mass: 335.82672
• Monoisotopic Mass: 335.10769188
• SMILES: C\1(=C\c2ccc(cc2)OC)/c2c(c3c1cccn3)ccc(c2)C.Cl
• Canonical SMILES: COc1ccc(cc1)/C=C/1\c2cccnc2c2c1cc(C)cc2.Cl
• InChI: InChI=1S/C21H17NO.ClH/c1-14-5-10-18-19(12-14)20(17-4-3-11-22-21(17)18)13-15-6-8-16(23-2)9-7-15;/h3-13H,1-2H3;1H/b20-13+
• InChIKey: MTZURZWCWZEYIV-UNUAAEKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5Z)-5-[(4-methoxyphenyl)methylidene]-7-methyl-5H-indeno[1,2-b]pyridine hydrochloride
• IUPAC Traditional name: (5Z)-5-[(4-methoxyphenyl)methylidene]-7-methylindeno[1,2-b]pyridine hydrochloride

Database IDs

• PubChem SID: 164237665
• PubChem CID: 52993209

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.935681
• LogD (pH = 7.4): 4.9440846
• Log P: 4.944193
• Molar Refractivity: 103.1192 cm^3
• Polarizability: 37.250534 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds