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

• ChemBase ID: 192416
• Molecular Formular: C29H21ClN2O5
• Molecular Mass: 512.94044
• Monoisotopic Mass: 512.11389946
• SMILES: [C@]12([C@H]([C@H](N3[C@H]1C=Cc1c3ccc(c1)Cl)C(=O)C)C(=O)c1cc3c(OCO3)cc1)C(=O)Nc1c2cccc1
• Canonical SMILES: Clc1ccc2c(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/C29H21ClN2O5/c1-15(33)26-25(27(34)17-6-10-22-23(13-17)37-14-36-22)29(19-4-2-3-5-20(19)31-28(29)35)24-11-7-16-12-18(30)8-9-21(16)32(24)26/h2-13,24-26H,14H2,1H3,(H,31,35)/t24-,25+,26+,29+/m0/s1
• InChIKey: ZGUNVYSSRMGHBO-YIPGRGJBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248326
• PubChem CID: 16397841

CALCULATED PROPERTIES

• Acid pKa: 9.155177
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.8171625
• LogD (pH = 7.4): 4.8097534
• Log P: 4.817258
• Molar Refractivity: 139.3279 cm^3
• Polarizability: 52.378517 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds