(3'aS,6'aR)-7-chloro-3'-(1H-indol-3-ylmethyl)-5'-(4-methoxyphenyl)-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione

• ChemBase ID: 212303
• Molecular Formular: C29H23ClN4O4
• Molecular Mass: 526.97032
• Monoisotopic Mass: 526.14078292
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(cc3)OC)C(N1)Cc1c[nH]c3c1cccc3)C(=O)Nc1c2cccc1Cl
• Canonical SMILES: COc1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)C1(NC2Cc2c[nH]c3c2cccc3)C(=O)Nc2c1cccc2Cl
• InChI: InChI=1S/C29H23ClN4O4/c1-38-17-11-9-16(10-12-17)34-26(35)23-22(13-15-14-31-21-8-3-2-5-18(15)21)33-29(24(23)27(34)36)19-6-4-7-20(30)25(19)32-28(29)37/h2-12,14,22-24,31,33H,13H2,1H3,(H,32,37)/t22?,23-,24+,29?/m1/s1
• InChIKey: KFGYFUABRHPIOH-WRWAZOQGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-7-chloro-3'-(1H-indol-3-ylmethyl)-5'-(4-methoxyphenyl)-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione
• IUPAC Traditional name: (3'aS,6'aR)-7-chloro-3'-(1H-indol-3-ylmethyl)-5'-(4-methoxyphenyl)-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione

Database IDs

• PubChem SID: 164268213
• PubChem CID: 16404377

CALCULATED PROPERTIES

• Acid pKa: 11.248561
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.3239665
• LogD (pH = 7.4): 3.0567071
• Log P: 3.8263323
• Molar Refractivity: 141.8437 cm^3
• Polarizability: 55.63995 Å^3
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds