(1S,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-1-(1H-indol-3-ylmethyl)-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

C31H25ClN4O5 — CID 95374173

About (1S,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-1-(1H-indol-3-ylmethyl)-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

(1S,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-1-(1H-indol-3-ylmethyl)-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 95374173) has the molecular formula C31H25ClN4O5 and a molecular weight of 569.02 g/mol. Its IUPAC name is (1S,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-1-(1H-indol-3-ylmethyl)-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

• Compound Name: (1S,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-1-(1H-indol-3-ylmethyl)-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
• PubChem CID: 95374173
• Molecular Formula: C31H25ClN4O5
• Molecular Weight: 569.02 g/mol
• Exact Mass: 568.15
• IUPAC Name: (1S,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-1-(1H-indol-3-ylmethyl)-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
• SMILES: Cc1cc(Cl)cc2c1NC(=O)[C@@]21N[C@@H](Cc2c[nH]c3ccccc23)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21
• InChI: InChI=1S/C31H25ClN4O5/c1-15-8-18(32)11-20-27(15)34-30(39)31(20)26-25(22(35-31)10-17-12-33-21-5-3-2-4-19(17)21)28(37)36(29(26)38)13-16-6-7-23-24(9-16)41-14-40-23/h2-9,11-12,22,25-26,33,35H,10,13-14H2,1H3,(H,34,39)/t22-,25+,26-,31+/m0/s1
• InChIKey: DXBFPRWETVBCRR-ZFXCNGLTSA-N
• XLogP: 4.02
• TPSA: 112.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.02
LogP ≤ 5	4.02
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 (1S,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-1-(1H-indol-3-ylmethyl)-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

The IUPAC name of (1S,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-1-(1H-indol-3-ylmethyl)-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 95374173) is (1S,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-1-(1H-indol-3-ylmethyl)-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

What is the SMILES notation for (1S,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-1-(1H-indol-3-ylmethyl)-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

The canonical SMILES for (1S,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-1-(1H-indol-3-ylmethyl)-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is Cc1cc(Cl)cc2c1NC(=O)[C@@]21N[C@@H](Cc2c[nH]c3ccccc23)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21.

What is the InChIKey of (1S,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-1-(1H-indol-3-ylmethyl)-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

The InChIKey is DXBFPRWETVBCRR-ZFXCNGLTSA-N. The full InChI is InChI=1S/C31H25ClN4O5/c1-15-8-18(32)11-20-27(15)34-30(39)31(20)26-25(22(35-31)10-17-12-33-21-5-3-2-4-19(17)21)28(37)36(29(26)38)13-16-6-7-23-24(9-16)41-14-40-23/h2-9,11-12,22,25-26,33,35H,10,13-14H2,1H3,(H,34,39)/t22-,25+,26-,31+/m0/s1.

What are the key properties of (1S,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-1-(1H-indol-3-ylmethyl)-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

(1S,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-1-(1H-indol-3-ylmethyl)-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 569.02 g/mol, XLogP of 4.02, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-1-(1H-indol-3-ylmethyl)-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 95374173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).