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

C28H22ClN3O7 — CID 4907950

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

5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-1-[(3,4-dihydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 4907950) has the molecular formula C28H22ClN3O7 and a molecular weight of 547.95 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-1-[(3,4-dihydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

• Compound Name: 5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-1-[(3,4-dihydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
• PubChem CID: 4907950
• Molecular Formula: C28H22ClN3O7
• Molecular Weight: 547.95 g/mol
• Exact Mass: 547.11
• IUPAC Name: 5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-1-[(3,4-dihydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
• SMILES: O=C1C2C(Cc3ccc(O)c(O)c3)NC3(C(=O)Nc4ccc(Cl)cc43)C2C(=O)N1Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H22ClN3O7/c29-15-3-4-17-16(10-15)28(27(37)30-17)24-23(18(31-28)7-13-1-5-19(33)20(34)8-13)25(35)32(26(24)36)11-14-2-6-21-22(9-14)39-12-38-21/h1-6,8-10,18,23-24,31,33-34H,7,11-12H2,(H,30,37)
• InChIKey: ZNSVCGMGGRDYOL-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 137.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.95
LogP ≤ 5	2.64
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 5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-1-[(3,4-dihydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

The IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-1-[(3,4-dihydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 4907950) is 5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-1-[(3,4-dihydroxyphenyl)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 5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-1-[(3,4-dihydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-1-[(3,4-dihydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is O=C1C2C(Cc3ccc(O)c(O)c3)NC3(C(=O)Nc4ccc(Cl)cc43)C2C(=O)N1Cc1ccc2c(c1)OCO2.

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

The InChIKey is ZNSVCGMGGRDYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN3O7/c29-15-3-4-17-16(10-15)28(27(37)30-17)24-23(18(31-28)7-13-1-5-19(33)20(34)8-13)25(35)32(26(24)36)11-14-2-6-21-22(9-14)39-12-38-21/h1-6,8-10,18,23-24,31,33-34H,7,11-12H2,(H,30,37).

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

5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-1-[(3,4-dihydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 547.95 g/mol, XLogP of 2.64, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-benzodioxol-5-ylmethyl)-5'-chloro-1-[(3,4-dihydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 4907950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).