(1S,3S,3aR,6aR)-5'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5-[2-(3,4-dimethoxyphenyl)ethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

C30H28ClN3O7 — CID 98451831

About (1S,3S,3aR,6aR)-5'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5-[2-(3,4-dimethoxyphenyl)ethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

(1S,3S,3aR,6aR)-5'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5-[2-(3,4-dimethoxyphenyl)ethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 98451831) has the molecular formula C30H28ClN3O7 and a molecular weight of 578.02 g/mol. Its IUPAC name is (1S,3S,3aR,6aR)-5'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5-[2-(3,4-dimethoxyphenyl)ethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

• Compound Name: (1S,3S,3aR,6aR)-5'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5-[2-(3,4-dimethoxyphenyl)ethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
• PubChem CID: 98451831
• Molecular Formula: C30H28ClN3O7
• Molecular Weight: 578.02 g/mol
• Exact Mass: 577.16
• IUPAC Name: (1S,3S,3aR,6aR)-5'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5-[2-(3,4-dimethoxyphenyl)ethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
• SMILES: COc1ccc(CCN2C(=O)[C@H]3[C@H](Cc4ccc(O)c(O)c4)N[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1OC
• InChI: InChI=1S/C30H28ClN3O7/c1-40-23-8-4-15(13-24(23)41-2)9-10-34-27(37)25-20(11-16-3-7-21(35)22(36)12-16)33-30(26(25)28(34)38)18-14-17(31)5-6-19(18)32-29(30)39/h3-8,12-14,20,25-26,33,35-36H,9-11H2,1-2H3,(H,32,39)/t20-,25-,26-,30+/m0/s1
• InChIKey: OHEMAVIQDGBOJN-BTANPKBMSA-N
• XLogP: 2.97
• TPSA: 137.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.02
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,3S,3aR,6aR)-5'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5-[2-(3,4-dimethoxyphenyl)ethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

The IUPAC name of (1S,3S,3aR,6aR)-5'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5-[2-(3,4-dimethoxyphenyl)ethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 98451831) is (1S,3S,3aR,6aR)-5'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5-[2-(3,4-dimethoxyphenyl)ethyl]spiro[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,6aR)-5'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5-[2-(3,4-dimethoxyphenyl)ethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

The canonical SMILES for (1S,3S,3aR,6aR)-5'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5-[2-(3,4-dimethoxyphenyl)ethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is COc1ccc(CCN2C(=O)[C@H]3[C@H](Cc4ccc(O)c(O)c4)N[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1OC.

What is the InChIKey of (1S,3S,3aR,6aR)-5'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5-[2-(3,4-dimethoxyphenyl)ethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

The InChIKey is OHEMAVIQDGBOJN-BTANPKBMSA-N. The full InChI is InChI=1S/C30H28ClN3O7/c1-40-23-8-4-15(13-24(23)41-2)9-10-34-27(37)25-20(11-16-3-7-21(35)22(36)12-16)33-30(26(25)28(34)38)18-14-17(31)5-6-19(18)32-29(30)39/h3-8,12-14,20,25-26,33,35-36H,9-11H2,1-2H3,(H,32,39)/t20-,25-,26-,30+/m0/s1.

What are the key properties of (1S,3S,3aR,6aR)-5'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5-[2-(3,4-dimethoxyphenyl)ethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

(1S,3S,3aR,6aR)-5'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5-[2-(3,4-dimethoxyphenyl)ethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 578.02 g/mol, XLogP of 2.97, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,3aR,6aR)-5'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5-[2-(3,4-dimethoxyphenyl)ethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 98451831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).