2-(1-benzofuran-2-yl)-8,9-dimethoxy-5H,6H-pyrrolo[2,1-a]isoquinoline

• ChemBase ID: 213292
• Molecular Formular: C22H19NO3
• Molecular Mass: 345.39116
• Monoisotopic Mass: 345.13649347
• SMILES: c12n(cc(c3oc4c(c3)cccc4)c1)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCn1c2cc(c1)c1cc2c(o1)cccc2
• InChI: InChI=1S/C22H19NO3/c1-24-21-10-14-7-8-23-13-16(9-18(23)17(14)12-22(21)25-2)20-11-15-5-3-4-6-19(15)26-20/h3-6,9-13H,7-8H2,1-2H3
• InChIKey: NKMWHUQLNHKXQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzofuran-2-yl)-8,9-dimethoxy-5H,6H-pyrrolo[2,1-a]isoquinoline
• IUPAC Traditional name: 2-(1-benzofuran-2-yl)-8,9-dimethoxy-5H,6H-pyrrolo[2,1-a]isoquinoline

Database IDs

• PubChem SID: 164269202
• PubChem CID: 4966980

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2949286
• LogD (pH = 7.4): 4.2949286
• Log P: 4.2949286
• Molar Refractivity: 100.818 cm^3
• Polarizability: 42.263435 Å^3
• Polar Surface Area: 36.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds