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

• ChemBase ID: 193119
• Molecular Formular: C32H23BrN2O5
• Molecular Mass: 595.43942
• Monoisotopic Mass: 594.07903385
• SMILES: [C@@]12([C@@H]([C@H](N3[C@@H]1c1c(C=C3)cccc1)C(=O)c1cc(c(cc1)OC)Br)C(=O)c1occc1)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1ccc(cc1Br)C(=O)[C@H]1N2C=Cc3c([C@@H]2[C@@]2([C@@H]1C(=O)c1ccco1)C(=O)Nc1c2cccc1)cccc3
• InChI: InChI=1S/C32H23BrN2O5/c1-39-24-13-12-19(17-22(24)33)28(36)27-26(29(37)25-11-6-16-40-25)32(21-9-4-5-10-23(21)34-31(32)38)30-20-8-3-2-7-18(20)14-15-35(27)30/h2-17,26-27,30H,1H3,(H,34,38)/t26-,27-,30+,32+/m0/s1
• InChIKey: NFKGQUHROMNXNO-DJLQPTFLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249029
• PubChem CID: 6557503

CALCULATED PROPERTIES

• Acid pKa: 7.8426003
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.99137
• LogD (pH = 7.4): 5.132675
• Log P: 5.292699
• Molar Refractivity: 154.1427 cm^3
• Polarizability: 57.898624 Å^3
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds