8,9-dimethoxy-2-(4-methoxyphenyl)-5H,6H-pyrrolo[2,1-a]isoquinoline

• ChemBase ID: 213497
• Molecular Formular: C21H21NO3
• Molecular Mass: 335.39634
• Monoisotopic Mass: 335.15214354
• SMILES: c12n(cc(c1)c1ccc(cc1)OC)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1)c1cn2c(c1)c1cc(OC)c(cc1CC2)OC
• InChI: InChI=1S/C21H21NO3/c1-23-17-6-4-14(5-7-17)16-10-19-18-12-21(25-3)20(24-2)11-15(18)8-9-22(19)13-16/h4-7,10-13H,8-9H2,1-3H3
• InChIKey: KTGWSTMFRFLPDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8,9-dimethoxy-2-(4-methoxyphenyl)-5H,6H-pyrrolo[2,1-a]isoquinoline
• IUPAC Traditional name: 8,9-dimethoxy-2-(4-methoxyphenyl)-5H,6H-pyrrolo[2,1-a]isoquinoline

Database IDs

• PubChem SID: 164269407
• PubChem CID: 4967458

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.0581326
• LogD (pH = 7.4): 4.0581326
• Log P: 4.0581326
• Molar Refractivity: 98.5626 cm^3
• Polarizability: 40.336567 Å^3
• Polar Surface Area: 32.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds