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

• ChemBase ID: 201917
• Molecular Formular: C30H24N2O5
• Molecular Mass: 492.52196
• Monoisotopic Mass: 492.16852188
• SMILES: [C@]12([C@@H]([C@H](N3[C@@H]1C=Cc1c3ccc(c1)C)C(=O)C)C(=O)c1cc3c(OCO3)cc1)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)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H24N2O5/c1-16-7-10-22-18(13-16)9-12-25-30(20-5-3-4-6-21(20)31-29(30)35)26(27(17(2)33)32(22)25)28(34)19-8-11-23-24(14-19)37-15-36-23/h3-14,25-27H,15H2,1-2H3,(H,31,35)/t25-,26+,27-,30-/m1/s1
• InChIKey: HHIVHNAPXWJKBO-UUROJUAVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257827
• PubChem CID: 16399960

CALCULATED PROPERTIES

• Acid pKa: 9.155178
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.726539
• LogD (pH = 7.4): 4.71913
• Log P: 4.7266345
• Molar Refractivity: 139.5643 cm^3
• Polarizability: 52.264774 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds