(1'S,2'R,3R,3'aS)-2'-benzoyl-2-oxo-1,2,2',3'a-tetrahydro-1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-1'-carboxamide

• ChemBase ID: 191775
• Molecular Formular: C27H21N3O3
• Molecular Mass: 435.47394
• Monoisotopic Mass: 435.15829155
• SMILES: [C@]12([C@H]([C@H](N3[C@H]1C=Cc1c3cccc1)C(=O)N)C(=O)c1ccccc1)C(=O)Nc1c2cccc1
• Canonical SMILES: NC(=O)[C@H]1N2c3ccccc3C=C[C@H]2[C@]2([C@H]1C(=O)c1ccccc1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C27H21N3O3/c28-25(32)23-22(24(31)17-9-2-1-3-10-17)27(18-11-5-6-12-19(18)29-26(27)33)21-15-14-16-8-4-7-13-20(16)30(21)23/h1-15,21-23H,(H2,28,32)(H,29,33)/t21-,22+,23-,27+/m0/s1
• InChIKey: JHMRNQMFEYXATJ-NBCVKUGOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2'R,3R,3'aS)-2'-benzoyl-2-oxo-1,2,2',3'a-tetrahydro-1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-1'-carboxamide
• IUPAC Traditional name: (1'S,2'R,3R,3'aS)-2'-benzoyl-2-oxo-2',3'a-dihydro-1H,1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-1'-carboxamide

Database IDs

• PubChem SID: 164247685
• PubChem CID: 16397728

CALCULATED PROPERTIES

• Acid pKa: 10.196911
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4534028
• LogD (pH = 7.4): 3.4527245
• Log P: 3.4534116
• Molar Refractivity: 127.0273 cm^3
• Polarizability: 47.32758 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds