(2'S,3S,3'S,10'bR)-3'-(3-bromo-4-methoxybenzoyl)-2'-(3,4-dimethoxybenzoyl)-1,2,3',10'b-tetrahydro-2'H-spiro[indole-3,1'-pyrrolo[2,1-a]isoquinoline]-2-one

• ChemBase ID: 192899
• Molecular Formular: C36H29BrN2O6
• Molecular Mass: 665.52926
• Monoisotopic Mass: 664.12089866
• SMILES: [C@@]12([C@@H]([C@H](N3[C@@H]1c1c(C=C3)cccc1)C(=O)c1cc(c(cc1)OC)Br)C(=O)c1cc(c(cc1)OC)OC)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1ccc(cc1Br)C(=O)[C@H]1N2C=Cc3c([C@@H]2[C@@]2([C@@H]1C(=O)c1ccc(c(c1)OC)OC)C(=O)Nc1c2cccc1)cccc3
• InChI: InChI=1S/C36H29BrN2O6/c1-43-27-14-12-21(18-25(27)37)33(41)31-30(32(40)22-13-15-28(44-2)29(19-22)45-3)36(24-10-6-7-11-26(24)38-35(36)42)34-23-9-5-4-8-20(23)16-17-39(31)34/h4-19,30-31,34H,1-3H3,(H,38,42)/t30-,31-,34+,36+/m0/s1
• InChIKey: QLPSJEKLAXLURG-UOWMXVQPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2'S,3S,3'S,10'bR)-3'-(3-bromo-4-methoxybenzoyl)-2'-(3,4-dimethoxybenzoyl)-1,2,3',10'b-tetrahydro-2'H-spiro[indole-3,1'-pyrrolo[2,1-a]isoquinoline]-2-one
• IUPAC Traditional name: (2'S,3S,3'S,10'bR)-3'-(3-bromo-4-methoxybenzoyl)-2'-(3,4-dimethoxybenzoyl)-3',10'b-dihydro-1H,2'H-spiro[indole-3,1'-pyrrolo[2,1-a]isoquinoline]-2-one

Database IDs

• PubChem SID: 164248809
• PubChem CID: 16397944

CALCULATED PROPERTIES

• Acid pKa: 9.596481
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 5.4624505
• LogD (pH = 7.4): 5.903665
• Log P: 5.9171095
• Molar Refractivity: 174.6782 cm^3
• Polarizability: 66.04165 Å^3
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds