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

C28H22ClN3O6 — CID 95373387

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

(1R,3R,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-7'-chloro-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 95373387) has the molecular formula C28H22ClN3O6 and a molecular weight of 531.95 g/mol. Its IUPAC name is (1R,3R,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-7'-chloro-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

• Compound Name: (1R,3R,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-7'-chloro-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
• PubChem CID: 95373387
• Molecular Formula: C28H22ClN3O6
• Molecular Weight: 531.95 g/mol
• Exact Mass: 531.12
• IUPAC Name: (1R,3R,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-7'-chloro-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
• SMILES: O=C1[C@H]2[C@@H](C(=O)N1Cc1ccc3c(c1)OCO3)[C@]1(N[C@@H]2Cc2ccc(O)cc2)C(=O)Nc2c(Cl)cccc21
• InChI: InChI=1S/C28H22ClN3O6/c29-18-3-1-2-17-24(18)30-27(36)28(17)23-22(19(31-28)10-14-4-7-16(33)8-5-14)25(34)32(26(23)35)12-15-6-9-20-21(11-15)38-13-37-20/h1-9,11,19,22-23,31,33H,10,12-13H2,(H,30,36)/t19-,22-,23+,28+/m1/s1
• InChIKey: USLUCCCHZMUGNA-LBLLCNBYSA-N
• XLogP: 2.94
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.95
LogP ≤ 5	2.94
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 (1R,3R,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-7'-chloro-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

The IUPAC name of (1R,3R,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-7'-chloro-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 95373387) is (1R,3R,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-7'-chloro-1-[(4-hydroxyphenyl)methyl]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,3R,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-7'-chloro-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

The canonical SMILES for (1R,3R,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-7'-chloro-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is O=C1[C@H]2[C@@H](C(=O)N1Cc1ccc3c(c1)OCO3)[C@]1(N[C@@H]2Cc2ccc(O)cc2)C(=O)Nc2c(Cl)cccc21.

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

The InChIKey is USLUCCCHZMUGNA-LBLLCNBYSA-N. The full InChI is InChI=1S/C28H22ClN3O6/c29-18-3-1-2-17-24(18)30-27(36)28(17)23-22(19(31-28)10-14-4-7-16(33)8-5-14)25(34)32(26(23)35)12-15-6-9-20-21(11-15)38-13-37-20/h1-9,11,19,22-23,31,33H,10,12-13H2,(H,30,36)/t19-,22-,23+,28+/m1/s1.

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

(1R,3R,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-7'-chloro-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 531.95 g/mol, XLogP of 2.94, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-7'-chloro-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 95373387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).