methyl 2-[(1R,3R,3aR,6aS)-1-(1H-indol-3-ylmethyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate

C31H26N4O5 — CID 95372881

About methyl 2-[(1R,3R,3aR,6aS)-1-(1H-indol-3-ylmethyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate

methyl 2-[(1R,3R,3aR,6aS)-1-(1H-indol-3-ylmethyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate (PubChem CID 95372881) has the molecular formula C31H26N4O5 and a molecular weight of 534.57 g/mol. Its IUPAC name is methyl 2-[(1R,3R,3aR,6aS)-1-(1H-indol-3-ylmethyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[(1R,3R,3aR,6aS)-1-(1H-indol-3-ylmethyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate
• PubChem CID: 95372881
• Molecular Formula: C31H26N4O5
• Molecular Weight: 534.57 g/mol
• Exact Mass: 534.19
• IUPAC Name: methyl 2-[(1R,3R,3aR,6aS)-1-(1H-indol-3-ylmethyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate
• SMILES: COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@]1(N[C@@H]2Cc2c[nH]c3ccccc23)C(=O)Nc2ccc(C)cc21
• InChI: InChI=1S/C31H26N4O5/c1-16-11-12-22-20(13-16)31(30(39)33-22)26-25(23(34-31)14-17-15-32-21-9-5-3-7-18(17)21)27(36)35(28(26)37)24-10-6-4-8-19(24)29(38)40-2/h3-13,15,23,25-26,32,34H,14H2,1-2H3,(H,33,39)/t23-,25-,26+,31+/m1/s1
• InChIKey: YVCBSDQKMXLUPC-AIHUPLDYSA-N
• XLogP: 3.43
• TPSA: 120.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.57
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,3R,3aR,6aS)-1-(1H-indol-3-ylmethyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate?

The IUPAC name of methyl 2-[(1R,3R,3aR,6aS)-1-(1H-indol-3-ylmethyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate (CID 95372881) is methyl 2-[(1R,3R,3aR,6aS)-1-(1H-indol-3-ylmethyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate.

What is the SMILES notation for methyl 2-[(1R,3R,3aR,6aS)-1-(1H-indol-3-ylmethyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate?

The canonical SMILES for methyl 2-[(1R,3R,3aR,6aS)-1-(1H-indol-3-ylmethyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate is COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@]1(N[C@@H]2Cc2c[nH]c3ccccc23)C(=O)Nc2ccc(C)cc21.

What is the InChIKey of methyl 2-[(1R,3R,3aR,6aS)-1-(1H-indol-3-ylmethyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate?

The InChIKey is YVCBSDQKMXLUPC-AIHUPLDYSA-N. The full InChI is InChI=1S/C31H26N4O5/c1-16-11-12-22-20(13-16)31(30(39)33-22)26-25(23(34-31)14-17-15-32-21-9-5-3-7-18(17)21)27(36)35(28(26)37)24-10-6-4-8-19(24)29(38)40-2/h3-13,15,23,25-26,32,34H,14H2,1-2H3,(H,33,39)/t23-,25-,26+,31+/m1/s1.

What are the key properties of methyl 2-[(1R,3R,3aR,6aS)-1-(1H-indol-3-ylmethyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate?

methyl 2-[(1R,3R,3aR,6aS)-1-(1H-indol-3-ylmethyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate has a molecular weight of 534.57 g/mol, XLogP of 3.43, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1R,3R,3aR,6aS)-1-(1H-indol-3-ylmethyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate is sourced from PubChem (CID 95372881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).