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

C28H22ClN3O5 — CID 98364363

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

(1S,3S,3aS,6aR)-5-(4-chlorophenyl)-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 98364363) has the molecular formula C28H22ClN3O5 and a molecular weight of 515.95 g/mol. Its IUPAC name is (1S,3S,3aS,6aR)-5-(4-chlorophenyl)-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: (1S,3S,3aS,6aR)-5-(4-chlorophenyl)-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: 98364363
• Molecular Formula: C28H22ClN3O5
• Molecular Weight: 515.95 g/mol
• Exact Mass: 515.12
• IUPAC Name: (1S,3S,3aS,6aR)-5-(4-chlorophenyl)-1-(2-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: O=C1[C@H]2[C@@H](c3ccccc3O)N[C@](Cc3c[nH]c4ccccc34)(C(=O)O)[C@H]2C(=O)N1c1ccc(Cl)cc1
• InChI: InChI=1S/C28H22ClN3O5/c29-16-9-11-17(12-10-16)32-25(34)22-23(26(32)35)28(27(36)37,31-24(22)19-6-2-4-8-21(19)33)13-15-14-30-20-7-3-1-5-18(15)20/h1-12,14,22-24,30-31,33H,13H2,(H,36,37)/t22-,23-,24-,28+/m1/s1
• InChIKey: RGTNXIYIQXCACV-MUCKBHKGSA-N
• XLogP: 4.04
• TPSA: 122.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.95
LogP ≤ 5	4.04
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 (1S,3S,3aS,6aR)-5-(4-chlorophenyl)-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 (1S,3S,3aS,6aR)-5-(4-chlorophenyl)-1-(2-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 98364363) is (1S,3S,3aS,6aR)-5-(4-chlorophenyl)-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 (1S,3S,3aS,6aR)-5-(4-chlorophenyl)-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 (1S,3S,3aS,6aR)-5-(4-chlorophenyl)-1-(2-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is O=C1[C@H]2[C@@H](c3ccccc3O)N[C@](Cc3c[nH]c4ccccc34)(C(=O)O)[C@H]2C(=O)N1c1ccc(Cl)cc1.

What is the InChIKey of (1S,3S,3aS,6aR)-5-(4-chlorophenyl)-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 RGTNXIYIQXCACV-MUCKBHKGSA-N. The full InChI is InChI=1S/C28H22ClN3O5/c29-16-9-11-17(12-10-16)32-25(34)22-23(26(32)35)28(27(36)37,31-24(22)19-6-2-4-8-21(19)33)13-15-14-30-20-7-3-1-5-18(15)20/h1-12,14,22-24,30-31,33H,13H2,(H,36,37)/t22-,23-,24-,28+/m1/s1.

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

(1S,3S,3aS,6aR)-5-(4-chlorophenyl)-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 515.95 g/mol, XLogP of 4.04, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,3aS,6aR)-5-(4-chlorophenyl)-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 98364363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).