4-[(3'aS,6'aR)-3'-(1H-indol-3-ylmethyl)-2,4',6'-trioxo-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-5'-yl]phenyl acetate

• ChemBase ID: 215945
• Molecular Formular: C30H24N4O5
• Molecular Mass: 520.53536
• Monoisotopic Mass: 520.17466989
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(OC(=O)C)cc3)C(N1)Cc1c[nH]c3c1cccc3)C(=O)Nc1c2cccc1
• Canonical SMILES: CC(=O)Oc1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)C1(NC2Cc2c[nH]c3c2cccc3)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C30H24N4O5/c1-16(35)39-19-12-10-18(11-13-19)34-27(36)25-24(14-17-15-31-22-8-4-2-6-20(17)22)33-30(26(25)28(34)37)21-7-3-5-9-23(21)32-29(30)38/h2-13,15,24-26,31,33H,14H2,1H3,(H,32,38)/t24?,25-,26+,30?/m1/s1
• InChIKey: IMVGSRICQLARGJ-BBYYJEGRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3'aS,6'aR)-3'-(1H-indol-3-ylmethyl)-2,4',6'-trioxo-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-5'-yl]phenyl acetate
• IUPAC Traditional name: 4-[(3'aS,6'aR)-3'-(1H-indol-3-ylmethyl)-2,4',6'-trioxo-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-5'-yl]phenyl acetate

Database IDs

• PubChem SID: 164271855
• PubChem CID: 16406448

CALCULATED PROPERTIES

• Acid pKa: 11.526145
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.37502897
• LogD (pH = 7.4): 2.100142
• Log P: 2.98722
• Molar Refractivity: 141.7081 cm^3
• Polarizability: 55.669086 Å^3
• Polar Surface Area: 120.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds