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

C29H24ClN3O7 — CID 95373832

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

(1S,3R,3aR,6aS)-7'-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3,4-dihydroxyphenyl)methyl]-5'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 95373832) has the molecular formula C29H24ClN3O7 and a molecular weight of 561.98 g/mol. Its IUPAC name is (1S,3R,3aR,6aS)-7'-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3,4-dihydroxyphenyl)methyl]-5'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

• Compound Name: (1S,3R,3aR,6aS)-7'-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3,4-dihydroxyphenyl)methyl]-5'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
• PubChem CID: 95373832
• Molecular Formula: C29H24ClN3O7
• Molecular Weight: 561.98 g/mol
• Exact Mass: 561.13
• IUPAC Name: (1S,3R,3aR,6aS)-7'-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3,4-dihydroxyphenyl)methyl]-5'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
• SMILES: Cc1cc(Cl)c2c(c1)[C@@]1(N[C@@H](Cc3ccc(O)c(O)c3)[C@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@H]31)C(=O)N2
• InChI: InChI=1S/C29H24ClN3O7/c1-13-8-16-25(17(30)9-13)31-28(38)29(16)24-23(18(32-29)10-14-2-4-19(34)20(35)11-14)26(36)33(27(24)37)15-3-5-21-22(12-15)40-7-6-39-21/h2-5,8-9,11-12,18,23-24,32,34-35H,6-7,10H2,1H3,(H,31,38)/t18-,23+,24-,29-/m0/s1
• InChIKey: HPHNEOJMOVENCK-UTGDAKJESA-N
• XLogP: 3.00
• TPSA: 137.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.98
LogP ≤ 5	3.00
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,3R,3aR,6aS)-7'-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3,4-dihydroxyphenyl)methyl]-5'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

The IUPAC name of (1S,3R,3aR,6aS)-7'-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3,4-dihydroxyphenyl)methyl]-5'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 95373832) is (1S,3R,3aR,6aS)-7'-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3,4-dihydroxyphenyl)methyl]-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,3R,3aR,6aS)-7'-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3,4-dihydroxyphenyl)methyl]-5'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

The canonical SMILES for (1S,3R,3aR,6aS)-7'-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3,4-dihydroxyphenyl)methyl]-5'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is Cc1cc(Cl)c2c(c1)[C@@]1(N[C@@H](Cc3ccc(O)c(O)c3)[C@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@H]31)C(=O)N2.

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

The InChIKey is HPHNEOJMOVENCK-UTGDAKJESA-N. The full InChI is InChI=1S/C29H24ClN3O7/c1-13-8-16-25(17(30)9-13)31-28(38)29(16)24-23(18(32-29)10-14-2-4-19(34)20(35)11-14)26(36)33(27(24)37)15-3-5-21-22(12-15)40-7-6-39-21/h2-5,8-9,11-12,18,23-24,32,34-35H,6-7,10H2,1H3,(H,31,38)/t18-,23+,24-,29-/m0/s1.

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

(1S,3R,3aR,6aS)-7'-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3,4-dihydroxyphenyl)methyl]-5'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 561.98 g/mol, XLogP of 3.00, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,3aR,6aS)-7'-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3,4-dihydroxyphenyl)methyl]-5'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 95373832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).