(1S,3S,3aR,6aS)-7'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5-[2-(3,4-dimethoxyphenyl)ethyl]-5'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

C31H30ClN3O7 — CID 95373632

About (1S,3S,3aR,6aS)-7'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5-[2-(3,4-dimethoxyphenyl)ethyl]-5'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

(1S,3S,3aR,6aS)-7'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5-[2-(3,4-dimethoxyphenyl)ethyl]-5'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 95373632) has the molecular formula C31H30ClN3O7 and a molecular weight of 592.05 g/mol. Its IUPAC name is (1S,3S,3aR,6aS)-7'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5-[2-(3,4-dimethoxyphenyl)ethyl]-5'-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)-7'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5-[2-(3,4-dimethoxyphenyl)ethyl]-5'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
• PubChem CID: 95373632
• Molecular Formula: C31H30ClN3O7
• Molecular Weight: 592.05 g/mol
• Exact Mass: 591.18
• IUPAC Name: (1S,3S,3aR,6aS)-7'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5-[2-(3,4-dimethoxyphenyl)ethyl]-5'-methylspiro[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)Nc5c(Cl)cc(C)cc54)[C@@H]3C2=O)cc1OC
• InChI: InChI=1S/C31H30ClN3O7/c1-15-10-18-27(19(32)11-15)33-30(40)31(18)26-25(20(34-31)12-17-4-6-21(36)22(37)13-17)28(38)35(29(26)39)9-8-16-5-7-23(41-2)24(14-16)42-3/h4-7,10-11,13-14,20,25-26,34,36-37H,8-9,12H2,1-3H3,(H,33,40)/t20-,25+,26-,31+/m0/s1
• InChIKey: SJXHNPWXFTVMHO-OYCGUKPQSA-N
• XLogP: 3.28
• TPSA: 137.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.05
LogP ≤ 5	3.28
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,6aS)-7'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5-[2-(3,4-dimethoxyphenyl)ethyl]-5'-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)-7'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5-[2-(3,4-dimethoxyphenyl)ethyl]-5'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 95373632) is (1S,3S,3aR,6aS)-7'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5-[2-(3,4-dimethoxyphenyl)ethyl]-5'-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)-7'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5-[2-(3,4-dimethoxyphenyl)ethyl]-5'-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)-7'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5-[2-(3,4-dimethoxyphenyl)ethyl]-5'-methylspiro[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)Nc5c(Cl)cc(C)cc54)[C@@H]3C2=O)cc1OC.

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

The InChIKey is SJXHNPWXFTVMHO-OYCGUKPQSA-N. The full InChI is InChI=1S/C31H30ClN3O7/c1-15-10-18-27(19(32)11-15)33-30(40)31(18)26-25(20(34-31)12-17-4-6-21(36)22(37)13-17)28(38)35(29(26)39)9-8-16-5-7-23(41-2)24(14-16)42-3/h4-7,10-11,13-14,20,25-26,34,36-37H,8-9,12H2,1-3H3,(H,33,40)/t20-,25+,26-,31+/m0/s1.

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

(1S,3S,3aR,6aS)-7'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5-[2-(3,4-dimethoxyphenyl)ethyl]-5'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 592.05 g/mol, XLogP of 3.28, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,3aR,6aS)-7'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5-[2-(3,4-dimethoxyphenyl)ethyl]-5'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 95373632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).