(1R,3R,3aR,6aR)-5-ethyl-1-(2-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C24H23N3O5 — CID 40621118

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

(1R,3R,3aR,6aR)-5-ethyl-1-(2-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 40621118) has the molecular formula C24H23N3O5 and a molecular weight of 433.46 g/mol. Its IUPAC name is (1R,3R,3aR,6aR)-5-ethyl-1-(2-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: (1R,3R,3aR,6aR)-5-ethyl-1-(2-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 40621118
• Molecular Formula: C24H23N3O5
• Molecular Weight: 433.46 g/mol
• Exact Mass: 433.16
• IUPAC Name: (1R,3R,3aR,6aR)-5-ethyl-1-(2-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@](Cc1c[nH]c3ccccc13)(C(=O)O)N[C@H]2c1ccccc1O
• InChI: InChI=1S/C24H23N3O5/c1-2-27-21(29)18-19(22(27)30)24(23(31)32,26-20(18)15-8-4-6-10-17(15)28)11-13-12-25-16-9-5-3-7-14(13)16/h3-10,12,18-20,25-26,28H,2,11H2,1H3,(H,31,32)/t18-,19+,20+,24-/m1/s1
• InChIKey: YDFXQMJFEDEDNF-KCOOYEKVSA-N
• XLogP: 2.20
• TPSA: 122.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.46
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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 (1R,3R,3aR,6aR)-5-ethyl-1-(2-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The IUPAC name of (1R,3R,3aR,6aR)-5-ethyl-1-(2-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 40621118) is (1R,3R,3aR,6aR)-5-ethyl-1-(2-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

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

The canonical SMILES for (1R,3R,3aR,6aR)-5-ethyl-1-(2-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@](Cc1c[nH]c3ccccc13)(C(=O)O)N[C@H]2c1ccccc1O.

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

The InChIKey is YDFXQMJFEDEDNF-KCOOYEKVSA-N. The full InChI is InChI=1S/C24H23N3O5/c1-2-27-21(29)18-19(22(27)30)24(23(31)32,26-20(18)15-8-4-6-10-17(15)28)11-13-12-25-16-9-5-3-7-14(13)16/h3-10,12,18-20,25-26,28H,2,11H2,1H3,(H,31,32)/t18-,19+,20+,24-/m1/s1.

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

(1R,3R,3aR,6aR)-5-ethyl-1-(2-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 433.46 g/mol, XLogP of 2.20, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R,3aR,6aR)-5-ethyl-1-(2-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 40621118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).