(1'S,2'S,3R,3'aR)-1'-acetyl-2'-benzoyl-5',7'-dimethyl-1,2,2',3'a-tetrahydro-1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

• ChemBase ID: 200101
• Molecular Formular: C30H26N2O3
• Molecular Mass: 462.53904
• Monoisotopic Mass: 462.1943427
• SMILES: [C@@]12([C@@H]3N(c4c(C(=C3)C)cc(cc4)C)[C@@H]([C@H]1C(=O)c1ccccc1)C(=O)C)C(=O)Nc1c2cccc1
• Canonical SMILES: Cc1ccc2c(c1)C(=C[C@H]1N2[C@H](C(=O)C)[C@H]([C@@]21C(=O)Nc1c2cccc1)C(=O)c1ccccc1)C
• InChI: InChI=1S/C30H26N2O3/c1-17-13-14-24-21(15-17)18(2)16-25-30(22-11-7-8-12-23(22)31-29(30)35)26(27(19(3)33)32(24)25)28(34)20-9-5-4-6-10-20/h4-16,25-27H,1-3H3,(H,31,35)/t25-,26+,27-,30-/m1/s1
• InChIKey: DROJNUQORQRXCJ-UUROJUAVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2'S,3R,3'aR)-1'-acetyl-2'-benzoyl-5',7'-dimethyl-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)-1'-acetyl-2'-benzoyl-5',7'-dimethyl-2',3'a-dihydro-1H,1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

Database IDs

• PubChem SID: 164256011
• PubChem CID: 16399559

CALCULATED PROPERTIES

• Acid pKa: 9.149423
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.402699
• LogD (pH = 7.4): 5.395192
• Log P: 5.402796
• Molar Refractivity: 138.0794 cm^3
• Polarizability: 51.64464 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds