(1S,3S,3aS,6aS)-1-(2-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-5-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C29H25N3O6 — CID 98364555

About (1S,3S,3aS,6aS)-1-(2-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-5-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

(1S,3S,3aS,6aS)-1-(2-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-5-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 98364555) has the molecular formula C29H25N3O6 and a molecular weight of 511.53 g/mol. Its IUPAC name is (1S,3S,3aS,6aS)-1-(2-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-5-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: (1S,3S,3aS,6aS)-1-(2-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-5-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 98364555
• Molecular Formula: C29H25N3O6
• Molecular Weight: 511.53 g/mol
• Exact Mass: 511.17
• IUPAC Name: (1S,3S,3aS,6aS)-1-(2-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-5-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: COc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccccc4O)N[C@](Cc4c[nH]c5ccccc45)(C(=O)O)[C@H]3C2=O)cc1
• InChI: InChI=1S/C29H25N3O6/c1-38-18-12-10-17(11-13-18)32-26(34)23-24(27(32)35)29(28(36)37,31-25(23)20-7-3-5-9-22(20)33)14-16-15-30-21-8-4-2-6-19(16)21/h2-13,15,23-25,30-31,33H,14H2,1H3,(H,36,37)/t23-,24+,25+,29-/m0/s1
• InChIKey: PICRDHODHPRNLG-RTAAPDIRSA-N
• XLogP: 3.40
• TPSA: 131.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.53
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,3S,3aS,6aS)-1-(2-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-5-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The IUPAC name of (1S,3S,3aS,6aS)-1-(2-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-5-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 98364555) is (1S,3S,3aS,6aS)-1-(2-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-5-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

What is the SMILES notation for (1S,3S,3aS,6aS)-1-(2-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-5-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The canonical SMILES for (1S,3S,3aS,6aS)-1-(2-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-5-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is COc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccccc4O)N[C@](Cc4c[nH]c5ccccc45)(C(=O)O)[C@H]3C2=O)cc1.

What is the InChIKey of (1S,3S,3aS,6aS)-1-(2-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-5-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The InChIKey is PICRDHODHPRNLG-RTAAPDIRSA-N. The full InChI is InChI=1S/C29H25N3O6/c1-38-18-12-10-17(11-13-18)32-26(34)23-24(27(32)35)29(28(36)37,31-25(23)20-7-3-5-9-22(20)33)14-16-15-30-21-8-4-2-6-19(16)21/h2-13,15,23-25,30-31,33H,14H2,1H3,(H,36,37)/t23-,24+,25+,29-/m0/s1.

What are the key properties of (1S,3S,3aS,6aS)-1-(2-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-5-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

(1S,3S,3aS,6aS)-1-(2-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-5-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 511.53 g/mol, XLogP of 3.40, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,3aS,6aS)-1-(2-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-5-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 98364555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).