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

C29H21Cl2FN4O3 — CID 100848176

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

(1R,3S,3aS,6aR)-5'-chloro-5-(3-chloro-4-fluorophenyl)-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 100848176) has the molecular formula C29H21Cl2FN4O3 and a molecular weight of 563.42 g/mol. Its IUPAC name is (1R,3S,3aS,6aR)-5'-chloro-5-(3-chloro-4-fluorophenyl)-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: (1R,3S,3aS,6aR)-5'-chloro-5-(3-chloro-4-fluorophenyl)-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: 100848176
• Molecular Formula: C29H21Cl2FN4O3
• Molecular Weight: 563.42 g/mol
• Exact Mass: 562.10
• IUPAC Name: (1R,3S,3aS,6aR)-5'-chloro-5-(3-chloro-4-fluorophenyl)-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(c3ccc(F)c(Cl)c3)C(=O)[C@@H]21
• InChI: InChI=1S/C29H21Cl2FN4O3/c1-13-8-15(30)10-18-25(13)34-28(39)29(18)24-23(22(35-29)9-14-12-33-21-5-3-2-4-17(14)21)26(37)36(27(24)38)16-6-7-20(32)19(31)11-16/h2-8,10-12,22-24,33,35H,9H2,1H3,(H,34,39)/t22-,23+,24-,29-/m1/s1
• InChIKey: RPUKYEYTCDNLPT-CDLOMYRSSA-N
• XLogP: 5.09
• TPSA: 94.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.42
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3S,3aS,6aR)-5'-chloro-5-(3-chloro-4-fluorophenyl)-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 (1R,3S,3aS,6aR)-5'-chloro-5-(3-chloro-4-fluorophenyl)-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 100848176) is (1R,3S,3aS,6aR)-5'-chloro-5-(3-chloro-4-fluorophenyl)-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 (1R,3S,3aS,6aR)-5'-chloro-5-(3-chloro-4-fluorophenyl)-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 (1R,3S,3aS,6aR)-5'-chloro-5-(3-chloro-4-fluorophenyl)-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(c3ccc(F)c(Cl)c3)C(=O)[C@@H]21.

What is the InChIKey of (1R,3S,3aS,6aR)-5'-chloro-5-(3-chloro-4-fluorophenyl)-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 RPUKYEYTCDNLPT-CDLOMYRSSA-N. The full InChI is InChI=1S/C29H21Cl2FN4O3/c1-13-8-15(30)10-18-25(13)34-28(39)29(18)24-23(22(35-29)9-14-12-33-21-5-3-2-4-17(14)21)26(37)36(27(24)38)16-6-7-20(32)19(31)11-16/h2-8,10-12,22-24,33,35H,9H2,1H3,(H,34,39)/t22-,23+,24-,29-/m1/s1.

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

(1R,3S,3aS,6aR)-5'-chloro-5-(3-chloro-4-fluorophenyl)-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 563.42 g/mol, XLogP of 5.09, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,3aS,6aR)-5'-chloro-5-(3-chloro-4-fluorophenyl)-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 100848176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).