(1'S,2'S,3R,3'aR)-2'-(2H-1,3-benzodioxole-5-carbonyl)-1'-(3-methoxybenzoyl)-1,2,2',3'a-tetrahydro-1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

• ChemBase ID: 202639
• Molecular Formular: C35H26N2O6
• Molecular Mass: 570.59074
• Monoisotopic Mass: 570.17908656
• SMILES: [C@]12([C@@H]([C@H](N3[C@@H]1C=Cc1c3cccc1)C(=O)c1cc(OC)ccc1)C(=O)c1cc3c(OCO3)cc1)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1cccc(c1)C(=O)[C@H]1N2c3ccccc3C=C[C@@H]2[C@]2([C@@H]1C(=O)c1ccc3c(c1)OCO3)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C35H26N2O6/c1-41-23-9-6-8-21(17-23)33(39)31-30(32(38)22-13-15-27-28(18-22)43-19-42-27)35(24-10-3-4-11-25(24)36-34(35)40)29-16-14-20-7-2-5-12-26(20)37(29)31/h2-18,29-31H,19H2,1H3,(H,36,40)/t29-,30+,31+,35-/m1/s1
• InChIKey: QYHDOVMMBAAWSD-ZXFZPVEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2'S,3R,3'aR)-2'-(2H-1,3-benzodioxole-5-carbonyl)-1'-(3-methoxybenzoyl)-1,2,2',3'a-tetrahydro-1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one
• IUPAC Traditional name: (1'S,2'S,3R,3'aR)-2'-(2H-1,3-benzodioxole-5-carbonyl)-1'-(3-methoxybenzoyl)-2',3'a-dihydro-1H,1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

Database IDs

• PubChem SID: 164258549
• PubChem CID: 16400272

CALCULATED PROPERTIES

• Acid pKa: 9.585969
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 5.48012
• LogD (pH = 7.4): 5.477357
• Log P: 5.4801555
• Molar Refractivity: 161.2523 cm^3
• Polarizability: 60.74828 Å^3
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds