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

C29H24ClN3O6 — CID 162946530

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

(1S,3S,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-6'-chloro-1-[(4-hydroxyphenyl)methyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 162946530) has the molecular formula C29H24ClN3O6 and a molecular weight of 545.98 g/mol. Its IUPAC name is (1S,3S,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-6'-chloro-1-[(4-hydroxyphenyl)methyl]-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,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-6'-chloro-1-[(4-hydroxyphenyl)methyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
• PubChem CID: 162946530
• Molecular Formula: C29H24ClN3O6
• Molecular Weight: 545.98 g/mol
• Exact Mass: 545.14
• IUPAC Name: (1S,3S,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-6'-chloro-1-[(4-hydroxyphenyl)methyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
• SMILES: Cc1c(Cl)ccc2c1NC(=O)[C@@]21N[C@@H](Cc2ccc(O)cc2)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]21
• InChI: InChI=1S/C29H24ClN3O6/c1-14-19(30)8-7-18-25(14)31-28(37)29(18)24-23(20(32-29)10-15-2-5-17(34)6-3-15)26(35)33(27(24)36)12-16-4-9-21-22(11-16)39-13-38-21/h2-9,11,20,23-24,32,34H,10,12-13H2,1H3,(H,31,37)/t20-,23+,24+,29+/m0/s1
• InChIKey: UMUAFTZLJPYUAB-UNESRPHWSA-N
• XLogP: 3.25
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.98
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,3S,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-6'-chloro-1-[(4-hydroxyphenyl)methyl]-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,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-6'-chloro-1-[(4-hydroxyphenyl)methyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 162946530) is (1S,3S,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-6'-chloro-1-[(4-hydroxyphenyl)methyl]-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,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-6'-chloro-1-[(4-hydroxyphenyl)methyl]-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,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-6'-chloro-1-[(4-hydroxyphenyl)methyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is Cc1c(Cl)ccc2c1NC(=O)[C@@]21N[C@@H](Cc2ccc(O)cc2)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]21.

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

The InChIKey is UMUAFTZLJPYUAB-UNESRPHWSA-N. The full InChI is InChI=1S/C29H24ClN3O6/c1-14-19(30)8-7-18-25(14)31-28(37)29(18)24-23(20(32-29)10-15-2-5-17(34)6-3-15)26(35)33(27(24)36)12-16-4-9-21-22(11-16)39-13-38-21/h2-9,11,20,23-24,32,34H,10,12-13H2,1H3,(H,31,37)/t20-,23+,24+,29+/m0/s1.

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

(1S,3S,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-6'-chloro-1-[(4-hydroxyphenyl)methyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 545.98 g/mol, XLogP of 3.25, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-6'-chloro-1-[(4-hydroxyphenyl)methyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 162946530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).