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

C29H26ClN3O5 — CID 95372571

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

(1R,3R,3aR,6aS)-7'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5'-methyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 95372571) has the molecular formula C29H26ClN3O5 and a molecular weight of 532.00 g/mol. Its IUPAC name is (1R,3R,3aR,6aS)-7'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5'-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,3R,3aR,6aS)-7'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5'-methyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
• PubChem CID: 95372571
• Molecular Formula: C29H26ClN3O5
• Molecular Weight: 532.00 g/mol
• Exact Mass: 531.16
• IUPAC Name: (1R,3R,3aR,6aS)-7'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5'-methyl-5-(2-phenylethyl)spiro[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(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2
• InChI: InChI=1S/C29H26ClN3O5/c1-15-11-18-25(19(30)12-15)31-28(38)29(18)24-23(20(32-29)13-17-7-8-21(34)22(35)14-17)26(36)33(27(24)37)10-9-16-5-3-2-4-6-16/h2-8,11-12,14,20,23-24,32,34-35H,9-10,13H2,1H3,(H,31,38)/t20-,23-,24+,29+/m1/s1
• InChIKey: BYYJLNYWJSYSKQ-VXVLLVOOSA-N
• XLogP: 3.27
• TPSA: 118.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.00
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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 (1R,3R,3aR,6aS)-7'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5'-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,3R,3aR,6aS)-7'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5'-methyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 95372571) is (1R,3R,3aR,6aS)-7'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5'-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,3R,3aR,6aS)-7'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5'-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,3R,3aR,6aS)-7'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5'-methyl-5-(2-phenylethyl)spiro[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(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2.

What is the InChIKey of (1R,3R,3aR,6aS)-7'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5'-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 BYYJLNYWJSYSKQ-VXVLLVOOSA-N. The full InChI is InChI=1S/C29H26ClN3O5/c1-15-11-18-25(19(30)12-15)31-28(38)29(18)24-23(20(32-29)13-17-7-8-21(34)22(35)14-17)26(36)33(27(24)37)10-9-16-5-3-2-4-6-16/h2-8,11-12,14,20,23-24,32,34-35H,9-10,13H2,1H3,(H,31,38)/t20-,23-,24+,29+/m1/s1.

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

(1R,3R,3aR,6aS)-7'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5'-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 532.00 g/mol, XLogP of 3.27, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R,3aR,6aS)-7'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5'-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 95372571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).