(1S,3R,3aR,6aS)-1'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-methyl-5-naphthalen-1-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione

C34H28N4O4 — CID 98066710

About (1S,3R,3aR,6aS)-1'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-methyl-5-naphthalen-1-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione

(1S,3R,3aR,6aS)-1'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-methyl-5-naphthalen-1-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione (PubChem CID 98066710) has the molecular formula C34H28N4O4 and a molecular weight of 556.62 g/mol. Its IUPAC name is (1S,3R,3aR,6aS)-1'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-methyl-5-naphthalen-1-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione.

Molecular Properties

• Compound Name: (1S,3R,3aR,6aS)-1'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-methyl-5-naphthalen-1-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
• PubChem CID: 98066710
• Molecular Formula: C34H28N4O4
• Molecular Weight: 556.62 g/mol
• Exact Mass: 556.21
• IUPAC Name: (1S,3R,3aR,6aS)-1'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-methyl-5-naphthalen-1-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
• SMILES: C[C@@H]1N[C@]2(C(=O)N(CC(=O)N3CCc4ccccc43)c3ccccc32)[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@H]12
• InChI: InChI=1S/C34H28N4O4/c1-20-29-30(32(41)38(31(29)40)26-16-8-11-21-9-2-4-12-23(21)26)34(35-20)24-13-5-7-15-27(24)37(33(34)42)19-28(39)36-18-17-22-10-3-6-14-25(22)36/h2-16,20,29-30,35H,17-19H2,1H3/t20-,29+,30-,34-/m0/s1
• InChIKey: WIUYFMVPBXWLAG-WTRDRNLISA-N
• XLogP: 3.77
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.62
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,3R,3aR,6aS)-1'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-methyl-5-naphthalen-1-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione?

The IUPAC name of (1S,3R,3aR,6aS)-1'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-methyl-5-naphthalen-1-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione (CID 98066710) is (1S,3R,3aR,6aS)-1'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-methyl-5-naphthalen-1-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione.

What is the SMILES notation for (1S,3R,3aR,6aS)-1'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-methyl-5-naphthalen-1-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione?

The canonical SMILES for (1S,3R,3aR,6aS)-1'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-methyl-5-naphthalen-1-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione is C[C@@H]1N[C@]2(C(=O)N(CC(=O)N3CCc4ccccc43)c3ccccc32)[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@H]12.

What is the InChIKey of (1S,3R,3aR,6aS)-1'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-methyl-5-naphthalen-1-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione?

The InChIKey is WIUYFMVPBXWLAG-WTRDRNLISA-N. The full InChI is InChI=1S/C34H28N4O4/c1-20-29-30(32(41)38(31(29)40)26-16-8-11-21-9-2-4-12-23(21)26)34(35-20)24-13-5-7-15-27(24)37(33(34)42)19-28(39)36-18-17-22-10-3-6-14-25(22)36/h2-16,20,29-30,35H,17-19H2,1H3/t20-,29+,30-,34-/m0/s1.

What are the key properties of (1S,3R,3aR,6aS)-1'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-methyl-5-naphthalen-1-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione?

(1S,3R,3aR,6aS)-1'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-methyl-5-naphthalen-1-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione has a molecular weight of 556.62 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,3aR,6aS)-1'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-methyl-5-naphthalen-1-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione is sourced from PubChem (CID 98066710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).