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

C29H26ClN3O4 — CID 125344934

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

(1R,3S,3aS,6aS)-6'-chloro-1-[(4-hydroxyphenyl)methyl]-7'-methyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 125344934) has the molecular formula C29H26ClN3O4 and a molecular weight of 516.00 g/mol. Its IUPAC name is (1R,3S,3aS,6aS)-6'-chloro-1-[(4-hydroxyphenyl)methyl]-7'-methyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

• Compound Name: (1R,3S,3aS,6aS)-6'-chloro-1-[(4-hydroxyphenyl)methyl]-7'-methyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
• PubChem CID: 125344934
• Molecular Formula: C29H26ClN3O4
• Molecular Weight: 516.00 g/mol
• Exact Mass: 515.16
• IUPAC Name: (1R,3S,3aS,6aS)-6'-chloro-1-[(4-hydroxyphenyl)methyl]-7'-methyl-5-(2-phenylethyl)spiro[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(CCc3ccccc3)C(=O)[C@@H]21
• InChI: InChI=1S/C29H26ClN3O4/c1-16-21(30)12-11-20-25(16)31-28(37)29(20)24-23(22(32-29)15-18-7-9-19(34)10-8-18)26(35)33(27(24)36)14-13-17-5-3-2-4-6-17/h2-12,22-24,32,34H,13-15H2,1H3,(H,31,37)/t22-,23-,24-,29-/m1/s1
• InChIKey: UTUGTZSBUFKCBH-RWJVBYDYSA-N
• XLogP: 3.56
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.00
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3S,3aS,6aS)-6'-chloro-1-[(4-hydroxyphenyl)methyl]-7'-methyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

The IUPAC name of (1R,3S,3aS,6aS)-6'-chloro-1-[(4-hydroxyphenyl)methyl]-7'-methyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 125344934) is (1R,3S,3aS,6aS)-6'-chloro-1-[(4-hydroxyphenyl)methyl]-7'-methyl-5-(2-phenylethyl)spiro[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,6aS)-6'-chloro-1-[(4-hydroxyphenyl)methyl]-7'-methyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

The canonical SMILES for (1R,3S,3aS,6aS)-6'-chloro-1-[(4-hydroxyphenyl)methyl]-7'-methyl-5-(2-phenylethyl)spiro[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(CCc3ccccc3)C(=O)[C@@H]21.

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

The InChIKey is UTUGTZSBUFKCBH-RWJVBYDYSA-N. The full InChI is InChI=1S/C29H26ClN3O4/c1-16-21(30)12-11-20-25(16)31-28(37)29(20)24-23(22(32-29)15-18-7-9-19(34)10-8-18)26(35)33(27(24)36)14-13-17-5-3-2-4-6-17/h2-12,22-24,32,34H,13-15H2,1H3,(H,31,37)/t22-,23-,24-,29-/m1/s1.

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

(1R,3S,3aS,6aS)-6'-chloro-1-[(4-hydroxyphenyl)methyl]-7'-methyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 516.00 g/mol, XLogP of 3.56, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,3aS,6aS)-6'-chloro-1-[(4-hydroxyphenyl)methyl]-7'-methyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 125344934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).