2-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)-8,9-dimethoxypyrrolo[2,1-a]isoquinoline

• ChemBase ID: 193334
• Molecular Formular: C28H24BrNO4
• Molecular Mass: 518.39846
• Monoisotopic Mass: 517.08887025
• SMILES: c12c(c(cn1ccc1c2cc(c(c1)OC)OC)c1ccc(cc1)Br)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)c1c(cn2c1c1cc(OC)c(cc1cc2)OC)c1ccc(cc1)Br
• InChI: InChI=1S/C28H24BrNO4/c1-31-23-10-7-19(14-24(23)32-2)27-22(17-5-8-20(29)9-6-17)16-30-12-11-18-13-25(33-3)26(34-4)15-21(18)28(27)30/h5-16H,1-4H3
• InChIKey: ZQTBQCXANFKHLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)-8,9-dimethoxypyrrolo[2,1-a]isoquinoline
• IUPAC Traditional name: 2-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)-8,9-dimethoxypyrrolo[2,1-a]isoquinoline

Database IDs

• PubChem SID: 164249244
• PubChem CID: 1795888

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.031755
• LogD (pH = 7.4): 6.031755
• Log P: 6.031755
• Molar Refractivity: 138.3389 cm^3
• Polarizability: 56.97612 Å^3
• Polar Surface Area: 41.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds