(3'aS,6'aR)-7-chloro-3'-(1H-indol-3-ylmethyl)-5'-(2-phenylethyl)-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: 212336
• Molecular Formular: C30H25ClN4O3
• Molecular Mass: 524.9975
• Monoisotopic Mass: 524.16151836
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCc3ccccc3)C(N1)Cc1c[nH]c3c1cccc3)C(=O)Nc1c2cccc1Cl
• Canonical SMILES: O=C1N(CCc2ccccc2)C(=O)[C@@H]2[C@H]1C(Cc1c[nH]c3c1cccc3)NC12C(=O)Nc2c1cccc2Cl
• InChI: InChI=1S/C30H25ClN4O3/c31-21-11-6-10-20-26(21)33-29(38)30(20)25-24(23(34-30)15-18-16-32-22-12-5-4-9-19(18)22)27(36)35(28(25)37)14-13-17-7-2-1-3-8-17/h1-12,16,23-25,32,34H,13-15H2,(H,33,38)/t23?,24-,25+,30?/m1/s1
• InChIKey: YSEWFROULTYVQI-VSSSQIRHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-7-chloro-3'-(1H-indol-3-ylmethyl)-5'-(2-phenylethyl)-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'-(2-phenylethyl)-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: 164268246
• PubChem CID: 16404399

CALCULATED PROPERTIES

• Acid pKa: 11.540002
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8358239
• LogD (pH = 7.4): 3.5696747
• Log P: 4.3391795
• Molar Refractivity: 144.9705 cm^3
• Polarizability: 56.81951 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds